bis(2-(3-acetyl-2-methylindol-1-yl)acetic acid);bis(2-(3-acetyl-2-methylindol-1-yl)-N-methylsulfonylacetamide);ethane;1-(2-methoxy-2-oxoethyl)-2-methylindole-3-carboxylic acid;methyl 2-(3-acetyl-2-methylindol-1-yl)acetate;2-methyl-1H-indole;1-(2-methyl-1H-indol-3-yl)ethanone

C117H154N10O22S2 — CID 157104767

IUPACbis(2-(3-acetyl-2-methylindol-1-yl)acetic acid);bis(2-(3-acetyl-2-methylindol-1-yl)-N-methylsulfonylacetamide);ethane;1-(2-methoxy-2-oxoethyl)-2-methylindole-3-carboxylic acid;methyl 2-(3-acetyl-2-methylindol-1-yl)acetate;2-methyl-1H-indole;1-(2-methyl-1H-indol-3-yl)ethanone
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC(=O)c1c(C)[nH]c2ccccc12.CC(=O)c1c(C)n(CC(=O)NS(C)(=O)=O)c2ccccc12.CC(=O)c1c(C)n(CC(=O)NS(C)(=O)=O)c2ccccc12.CC(=O)c1c(C)n(CC(=O)O)c2ccccc12.CC(=O)c1c(C)n(CC(=O)O)c2ccccc12.COC(=O)Cn1c(C)c(C(=O)O)c2ccccc21.COC(=O)Cn1c(C)c(C(C)=O)c2ccccc21.Cc1cc2ccccc2[nH]1
InChIInChI=1S/2C14H16N2O4S.C14H15NO3.C13H13NO4.2C13H13NO3.C11H11NO.C9H9N.8C2H6/c2*1-9-14(10(2)17)11-6-4-5-7-12(11)16(9)8-13(18)15-21(3,19)20;1-9-14(10(2)16)11-6-4-5-7-12(11)15(9)8-13(17)18-3;1-8-12(13(16)17)9-5-3-4-6-10(9)14(8)7-11(15)18-2;2*1-8-13(9(2)15)10-5-3-4-6-11(10)14(8)7-12(16)17;1-7-11(8(2)13)9-5-3-4-6-10(9)12-7;1-7-6-8-4-2-3-5-9(8)10-7;8*1-2/h2*4-7H,8H2,1-3H3,(H,15,18);4-7H,8H2,1-3H3;3-6H,7H2,1-2H3,(H,16,17);2*3-6H,7H2,1-2H3,(H,16,17);3-6,12H,1-2H3;2-6,10H,1H3;8*1-2H3
InChIKeyAGEFKCDMGVIWMH-UHFFFAOYSA-N
MW2116.70 g/mol
LogP24.44
Rot. Bonds21

About bis(2-(3-acetyl-2-methylindol-1-yl)acetic acid);bis(2-(3-acetyl-2-methylindol-1-yl)-N-methylsulfonylacetamide);ethane;1-(2-methoxy-2-oxoethyl)-2-methylindole-3-carboxylic acid;methyl 2-(3-acetyl-2-methylindol-1-yl)acetate;2-methyl-1H-indole;1-(2-methyl-1H-indol-3-yl)ethanone

bis(2-(3-acetyl-2-methylindol-1-yl)acetic acid);bis(2-(3-acetyl-2-methylindol-1-yl)-N-methylsulfonylacetamide);ethane;1-(2-methoxy-2-oxoethyl)-2-methylindole-3-carboxylic acid;methyl 2-(3-acetyl-2-methylindol-1-yl)acetate;2-methyl-1H-indole;1-(2-methyl-1H-indol-3-yl)ethanone (PubChem CID 157104767) has the molecular formula C117H154N10O22S2 and a molecular weight of 2116.70 g/mol. Its IUPAC name is bis(2-(3-acetyl-2-methylindol-1-yl)acetic acid);bis(2-(3-acetyl-2-methylindol-1-yl)-N-methylsulfonylacetamide);ethane;1-(2-methoxy-2-oxoethyl)-2-methylindole-3-carboxylic acid;methyl 2-(3-acetyl-2-methylindol-1-yl)acetate;2-methyl-1H-indole;1-(2-methyl-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Namebis(2-(3-acetyl-2-methylindol-1-yl)acetic acid);bis(2-(3-acetyl-2-methylindol-1-yl)-N-methylsulfonylacetamide);ethane;1-(2-methoxy-2-oxoethyl)-2-methylindole-3-carboxylic acid;methyl 2-(3-acetyl-2-methylindol-1-yl)acetate;2-methyl-1H-indole;1-(2-methyl-1H-indol-3-yl)ethanone
PubChem CID157104767
Molecular FormulaC117H154N10O22S2
Molecular Weight2116.70 g/mol
Exact Mass2115.07
IUPAC Namebis(2-(3-acetyl-2-methylindol-1-yl)acetic acid);bis(2-(3-acetyl-2-methylindol-1-yl)-N-methylsulfonylacetamide);ethane;1-(2-methoxy-2-oxoethyl)-2-methylindole-3-carboxylic acid;methyl 2-(3-acetyl-2-methylindol-1-yl)acetate;2-methyl-1H-indole;1-(2-methyl-1H-indol-3-yl)ethanone
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC(=O)c1c(C)[nH]c2ccccc12.CC(=O)c1c(C)n(CC(=O)NS(C)(=O)=O)c2ccccc12.CC(=O)c1c(C)n(CC(=O)NS(C)(=O)=O)c2ccccc12.CC(=O)c1c(C)n(CC(=O)O)c2ccccc12.CC(=O)c1c(C)n(CC(=O)O)c2ccccc12.COC(=O)Cn1c(C)c(C(=O)O)c2ccccc21.COC(=O)Cn1c(C)c(C(C)=O)c2ccccc21.Cc1cc2ccccc2[nH]1
InChIInChI=1S/2C14H16N2O4S.C14H15NO3.C13H13NO4.2C13H13NO3.C11H11NO.C9H9N.8C2H6/c2*1-9-14(10(2)17)11-6-4-5-7-12(11)16(9)8-13(18)15-21(3,19)20;1-9-14(10(2)16)11-6-4-5-7-12(11)15(9)8-13(17)18-3;1-8-12(13(16)17)9-5-3-4-6-10(9)14(8)7-11(15)18-2;2*1-8-13(9(2)15)10-5-3-4-6-11(10)14(8)7-12(16)17;1-7-11(8(2)13)9-5-3-4-6-10(9)12-7;1-7-6-8-4-2-3-5-9(8)10-7;8*1-2/h2*4-7H,8H2,1-3H3,(H,15,18);4-7H,8H2,1-3H3;3-6H,7H2,1-2H3,(H,16,17);2*3-6H,7H2,1-2H3,(H,16,17);3-6,12H,1-2H3;2-6,10H,1H3;8*1-2H3
InChIKeyAGEFKCDMGVIWMH-UHFFFAOYSA-N
XLogP24.44
TPSA454.56 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds21
Heavy Atoms151
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002116.70
LogP ≤ 524.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Analyze bis(2-(3-acetyl-2-methylindol-1-yl)acetic acid);bis(2-(3-acetyl-2-methylindol-1-yl)-N-methylsulfonylacetamide);ethane;1-(2-methoxy-2-oxoethyl)-2-methylindole-3-carboxylic acid;methyl 2-(3-acetyl-2-methylindol-1-yl)acetate;2-methyl-1H-indole;1-(2-methyl-1H-indol-3-yl)ethanone with MolForge

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Related Compounds

2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[[3-[methylidene(oxo)-lambda6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid;tris(3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid)
CID 163654755
2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid;3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-sulfonylindole-2-carbonyl)amino]propanoic acid
CID 163956810
1-(2-benzyl-1H-indol-3-yl)ethanone;4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;1-(2-benzyl-1-methylindol-3-yl)ethanone;methyl 4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoate;methyl 4-(2-benzyl-1-methylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate
CID 91320789
CID 158180767
CID 158180767
N-(2-acetamidoethyl)-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-1,2,4-trimethylpyrrole-3-carboxamide;N-[2-(diethylamino)-2-hydroxyethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-1,2,4-trimethylpyrrole-3-carboxamide;N-[2-[ethyl(1-hydroxyethyl)amino]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-1,2,4-trimethylpyrrole-3-carboxamide;N-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-1,2,4-trimethylpyrrole-3-carboxamide;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
CID 159379754
ethane;ethene;1H-indole;1H-indole-3-carbaldehyde;1-methylindole-3-carbaldehyde;2-[(1-methylindole-3-carbonyl)amino]acetic acid;1-methylindole-3-carboxylic acid
CID 160164710
sodium;3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;benzenesulfonyl chloride;1-(benzenesulfonyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide;4,6-dimethyl-3-[3-(2-methyl-1H-indol-3-yl)-3-oxopropyl]-1H-pyridin-2-one;hydride;2-methyl-1H-indole-3-carboxylic acid;oxolane
CID 160711023
1-(2-benzyl-1H-indol-3-yl)ethanone;4-(2-benzyl-1H-indol-3-yl)-4-hydroxybut-3-en-2-one;4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;1-(2-benzyl-1-methylindol-3-yl)ethanone;4-(2-benzyl-1-methylindol-3-yl)-4-hydroxybut-3-en-2-one
CID 162155828
2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;bis(3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid)
CID 163832618
2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;pentakis(3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid);3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-sulfonylindole-2-carbonyl)amino]propanoic acid
CID 163898108
2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]propanoic acid;pentakis(3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid);3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoic acid;3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-sulfonylindole-2-carbonyl)amino]propanoic acid
CID 163954775

Frequently Asked Questions

What is the IUPAC name of bis(2-(3-acetyl-2-methylindol-1-yl)acetic acid);bis(2-(3-acetyl-2-methylindol-1-yl)-N-methylsulfonylacetamide);ethane;1-(2-methoxy-2-oxoethyl)-2-methylindole-3-carboxylic acid;methyl 2-(3-acetyl-2-methylindol-1-yl)acetate;2-methyl-1H-indole;1-(2-methyl-1H-indol-3-yl)ethanone?
The IUPAC name of bis(2-(3-acetyl-2-methylindol-1-yl)acetic acid);bis(2-(3-acetyl-2-methylindol-1-yl)-N-methylsulfonylacetamide);ethane;1-(2-methoxy-2-oxoethyl)-2-methylindole-3-carboxylic acid;methyl 2-(3-acetyl-2-methylindol-1-yl)acetate;2-methyl-1H-indole;1-(2-methyl-1H-indol-3-yl)ethanone (CID 157104767) is bis(2-(3-acetyl-2-methylindol-1-yl)acetic acid);bis(2-(3-acetyl-2-methylindol-1-yl)-N-methylsulfonylacetamide);ethane;1-(2-methoxy-2-oxoethyl)-2-methylindole-3-carboxylic acid;methyl 2-(3-acetyl-2-methylindol-1-yl)acetate;2-methyl-1H-indole;1-(2-methyl-1H-indol-3-yl)ethanone.
What is the SMILES notation for bis(2-(3-acetyl-2-methylindol-1-yl)acetic acid);bis(2-(3-acetyl-2-methylindol-1-yl)-N-methylsulfonylacetamide);ethane;1-(2-methoxy-2-oxoethyl)-2-methylindole-3-carboxylic acid;methyl 2-(3-acetyl-2-methylindol-1-yl)acetate;2-methyl-1H-indole;1-(2-methyl-1H-indol-3-yl)ethanone?
The canonical SMILES for bis(2-(3-acetyl-2-methylindol-1-yl)acetic acid);bis(2-(3-acetyl-2-methylindol-1-yl)-N-methylsulfonylacetamide);ethane;1-(2-methoxy-2-oxoethyl)-2-methylindole-3-carboxylic acid;methyl 2-(3-acetyl-2-methylindol-1-yl)acetate;2-methyl-1H-indole;1-(2-methyl-1H-indol-3-yl)ethanone is CC.CC.CC.CC.CC.CC.CC.CC.CC(=O)c1c(C)[nH]c2ccccc12.CC(=O)c1c(C)n(CC(=O)NS(C)(=O)=O)c2ccccc12.CC(=O)c1c(C)n(CC(=O)NS(C)(=O)=O)c2ccccc12.CC(=O)c1c(C)n(CC(=O)O)c2ccccc12.CC(=O)c1c(C)n(CC(=O)O)c2ccccc12.COC(=O)Cn1c(C)c(C(=O)O)c2ccccc21.COC(=O)Cn1c(C)c(C(C)=O)c2ccccc21.Cc1cc2ccccc2[nH]1.
What is the InChIKey of bis(2-(3-acetyl-2-methylindol-1-yl)acetic acid);bis(2-(3-acetyl-2-methylindol-1-yl)-N-methylsulfonylacetamide);ethane;1-(2-methoxy-2-oxoethyl)-2-methylindole-3-carboxylic acid;methyl 2-(3-acetyl-2-methylindol-1-yl)acetate;2-methyl-1H-indole;1-(2-methyl-1H-indol-3-yl)ethanone?
The InChIKey is AGEFKCDMGVIWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H16N2O4S.C14H15NO3.C13H13NO4.2C13H13NO3.C11H11NO.C9H9N.8C2H6/c2*1-9-14(10(2)17)11-6-4-5-7-12(11)16(9)8-13(18)15-21(3,19)20;1-9-14(10(2)16)11-6-4-5-7-12(11)15(9)8-13(17)18-3;1-8-12(13(16)17)9-5-3-4-6-10(9)14(8)7-11(15)18-2;2*1-8-13(9(2)15)10-5-3-4-6-11(10)14(8)7-12(16)17;1-7-11(8(2)13)9-5-3-4-6-10(9)12-7;1-7-6-8-4-2-3-5-9(8)10-7;8*1-2/h2*4-7H,8H2,1-3H3,(H,15,18);4-7H,8H2,1-3H3;3-6H,7H2,1-2H3,(H,16,17);2*3-6H,7H2,1-2H3,(H,16,17);3-6,12H,1-2H3;2-6,10H,1H3;8*1-2H3.
What are the key properties of bis(2-(3-acetyl-2-methylindol-1-yl)acetic acid);bis(2-(3-acetyl-2-methylindol-1-yl)-N-methylsulfonylacetamide);ethane;1-(2-methoxy-2-oxoethyl)-2-methylindole-3-carboxylic acid;methyl 2-(3-acetyl-2-methylindol-1-yl)acetate;2-methyl-1H-indole;1-(2-methyl-1H-indol-3-yl)ethanone?
bis(2-(3-acetyl-2-methylindol-1-yl)acetic acid);bis(2-(3-acetyl-2-methylindol-1-yl)-N-methylsulfonylacetamide);ethane;1-(2-methoxy-2-oxoethyl)-2-methylindole-3-carboxylic acid;methyl 2-(3-acetyl-2-methylindol-1-yl)acetate;2-methyl-1H-indole;1-(2-methyl-1H-indol-3-yl)ethanone has a molecular weight of 2116.70 g/mol, XLogP of 24.44, 21 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(3-acetyl-2-methylindol-1-yl)acetic acid);bis(2-(3-acetyl-2-methylindol-1-yl)-N-methylsulfonylacetamide);ethane;1-(2-methoxy-2-oxoethyl)-2-methylindole-3-carboxylic acid;methyl 2-(3-acetyl-2-methylindol-1-yl)acetate;2-methyl-1H-indole;1-(2-methyl-1H-indol-3-yl)ethanone is sourced from PubChem (CID 157104767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).