anisole;tris(4-chlorobenzamide);2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;2-[1-(4-chlorobenzoyl)-2-methylpyrrol-3-yl]acetic acid;5-methoxy-2-methylindole-1-carbaldehyde;2-(2-methyl-2H-pyrrol-3-yl)acetic acid;propanoic acid

C99H102Cl5N7O21 — CID 157359436

IUPACanisole;tris(4-chlorobenzamide);2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;2-[1-(4-chlorobenzoyl)-2-methylpyrrol-3-yl]acetic acid;5-methoxy-2-methylindole-1-carbaldehyde;2-(2-methyl-2H-pyrrol-3-yl)acetic acid;propanoic acid
SMILESCC1N=CC=C1CC(=O)O.CCC(=O)O.CCC(=O)O.COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1.COc1ccc2c(c1)cc(C)n2C=O.COc1ccccc1.COc1ccccc1.COc1ccccc1.Cc1c(CC(=O)O)ccn1C(=O)c1ccc(Cl)cc1.NC(=O)c1ccc(Cl)cc1.NC(=O)c1ccc(Cl)cc1.NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClNO4.C14H12ClNO3.C11H11NO2.3C7H6ClNO.C7H9NO2.3C7H8O.2C3H6O2/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12;1-9-11(8-13(17)18)6-7-16(9)14(19)10-2-4-12(15)5-3-10;1-8-5-9-6-10(14-2)3-4-11(9)12(8)7-13;3*8-6-3-1-5(2-4-6)7(9)10;1-5-6(2-3-8-5)4-7(9)10;3*1-8-7-5-3-2-4-6-7;2*1-2-3(4)5/h3-9H,10H2,1-2H3,(H,22,23);2-7H,8H2,1H3,(H,17,18);3-7H,1-2H3;3*1-4H,(H2,9,10);2-3,5H,4H2,1H3,(H,9,10);3*2-6H,1H3;2*2H2,1H3,(H,4,5)
InChIKeyBILQAPJCVCNZHS-UHFFFAOYSA-N
MW1903.20 g/mol
LogP19.91
Rot. Bonds19

About anisole;tris(4-chlorobenzamide);2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;2-[1-(4-chlorobenzoyl)-2-methylpyrrol-3-yl]acetic acid;5-methoxy-2-methylindole-1-carbaldehyde;2-(2-methyl-2H-pyrrol-3-yl)acetic acid;propanoic acid

anisole;tris(4-chlorobenzamide);2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;2-[1-(4-chlorobenzoyl)-2-methylpyrrol-3-yl]acetic acid;5-methoxy-2-methylindole-1-carbaldehyde;2-(2-methyl-2H-pyrrol-3-yl)acetic acid;propanoic acid (PubChem CID 157359436) has the molecular formula C99H102Cl5N7O21 and a molecular weight of 1903.20 g/mol. Its IUPAC name is anisole;tris(4-chlorobenzamide);2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;2-[1-(4-chlorobenzoyl)-2-methylpyrrol-3-yl]acetic acid;5-methoxy-2-methylindole-1-carbaldehyde;2-(2-methyl-2H-pyrrol-3-yl)acetic acid;propanoic acid.

Molecular Properties

Compound Nameanisole;tris(4-chlorobenzamide);2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;2-[1-(4-chlorobenzoyl)-2-methylpyrrol-3-yl]acetic acid;5-methoxy-2-methylindole-1-carbaldehyde;2-(2-methyl-2H-pyrrol-3-yl)acetic acid;propanoic acid
PubChem CID157359436
Molecular FormulaC99H102Cl5N7O21
Molecular Weight1903.20 g/mol
Exact Mass1899.56
IUPAC Nameanisole;tris(4-chlorobenzamide);2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;2-[1-(4-chlorobenzoyl)-2-methylpyrrol-3-yl]acetic acid;5-methoxy-2-methylindole-1-carbaldehyde;2-(2-methyl-2H-pyrrol-3-yl)acetic acid;propanoic acid
SMILESCC1N=CC=C1CC(=O)O.CCC(=O)O.CCC(=O)O.COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1.COc1ccc2c(c1)cc(C)n2C=O.COc1ccccc1.COc1ccccc1.COc1ccccc1.Cc1c(CC(=O)O)ccn1C(=O)c1ccc(Cl)cc1.NC(=O)c1ccc(Cl)cc1.NC(=O)c1ccc(Cl)cc1.NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClNO4.C14H12ClNO3.C11H11NO2.3C7H6ClNO.C7H9NO2.3C7H8O.2C3H6O2/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12;1-9-11(8-13(17)18)6-7-16(9)14(19)10-2-4-12(15)5-3-10;1-8-5-9-6-10(14-2)3-4-11(9)12(8)7-13;3*8-6-3-1-5(2-4-6)7(9)10;1-5-6(2-3-8-5)4-7(9)10;3*1-8-7-5-3-2-4-6-7;2*1-2-3(4)5/h3-9H,10H2,1-2H3,(H,22,23);2-7H,8H2,1H3,(H,17,18);3-7H,1-2H3;3*1-4H,(H2,9,10);2-3,5H,4H2,1H3,(H,9,10);3*2-6H,1H3;2*2H2,1H3,(H,4,5)
InChIKeyBILQAPJCVCNZHS-UHFFFAOYSA-N
XLogP19.91
TPSA440.28 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001903.20
LogP ≤ 519.91
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze anisole;tris(4-chlorobenzamide);2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;2-[1-(4-chlorobenzoyl)-2-methylpyrrol-3-yl]acetic acid;5-methoxy-2-methylindole-1-carbaldehyde;2-(2-methyl-2H-pyrrol-3-yl)acetic acid;propanoic acid with MolForge

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Related Compounds

2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;N,N-dimethylacetamide
CID 70378051
2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetic acid;pyridine-3-carboxamide;dihydrate
CID 139049778
N'-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]propanehydrazide
CID 2476194
(4-chlorophenyl)-(3-ethyl-5-methoxy-2-methylindol-1-yl)methanone
CID 15320026
N-(benzenesulfonyl)-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide
CID 166450342
2-[1-(4-ethoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
CID 11245558
(2S)-3-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxy-2-phenylpropanoic acid
CID 12606305
(2-amino-2-oxo-1-phenylethyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 16596434
2-(dimethylamino)ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 12658356
2-[1-[4-(chloromethyl)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid
CID 71718049
(4-chlorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 2457568
2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethylcarbamic acid
CID 66813186

Frequently Asked Questions

What is the IUPAC name of anisole;tris(4-chlorobenzamide);2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;2-[1-(4-chlorobenzoyl)-2-methylpyrrol-3-yl]acetic acid;5-methoxy-2-methylindole-1-carbaldehyde;2-(2-methyl-2H-pyrrol-3-yl)acetic acid;propanoic acid?
The IUPAC name of anisole;tris(4-chlorobenzamide);2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;2-[1-(4-chlorobenzoyl)-2-methylpyrrol-3-yl]acetic acid;5-methoxy-2-methylindole-1-carbaldehyde;2-(2-methyl-2H-pyrrol-3-yl)acetic acid;propanoic acid (CID 157359436) is anisole;tris(4-chlorobenzamide);2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;2-[1-(4-chlorobenzoyl)-2-methylpyrrol-3-yl]acetic acid;5-methoxy-2-methylindole-1-carbaldehyde;2-(2-methyl-2H-pyrrol-3-yl)acetic acid;propanoic acid.
What is the SMILES notation for anisole;tris(4-chlorobenzamide);2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;2-[1-(4-chlorobenzoyl)-2-methylpyrrol-3-yl]acetic acid;5-methoxy-2-methylindole-1-carbaldehyde;2-(2-methyl-2H-pyrrol-3-yl)acetic acid;propanoic acid?
The canonical SMILES for anisole;tris(4-chlorobenzamide);2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;2-[1-(4-chlorobenzoyl)-2-methylpyrrol-3-yl]acetic acid;5-methoxy-2-methylindole-1-carbaldehyde;2-(2-methyl-2H-pyrrol-3-yl)acetic acid;propanoic acid is CC1N=CC=C1CC(=O)O.CCC(=O)O.CCC(=O)O.COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1.COc1ccc2c(c1)cc(C)n2C=O.COc1ccccc1.COc1ccccc1.COc1ccccc1.Cc1c(CC(=O)O)ccn1C(=O)c1ccc(Cl)cc1.NC(=O)c1ccc(Cl)cc1.NC(=O)c1ccc(Cl)cc1.NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of anisole;tris(4-chlorobenzamide);2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;2-[1-(4-chlorobenzoyl)-2-methylpyrrol-3-yl]acetic acid;5-methoxy-2-methylindole-1-carbaldehyde;2-(2-methyl-2H-pyrrol-3-yl)acetic acid;propanoic acid?
The InChIKey is BILQAPJCVCNZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO4.C14H12ClNO3.C11H11NO2.3C7H6ClNO.C7H9NO2.3C7H8O.2C3H6O2/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12;1-9-11(8-13(17)18)6-7-16(9)14(19)10-2-4-12(15)5-3-10;1-8-5-9-6-10(14-2)3-4-11(9)12(8)7-13;3*8-6-3-1-5(2-4-6)7(9)10;1-5-6(2-3-8-5)4-7(9)10;3*1-8-7-5-3-2-4-6-7;2*1-2-3(4)5/h3-9H,10H2,1-2H3,(H,22,23);2-7H,8H2,1H3,(H,17,18);3-7H,1-2H3;3*1-4H,(H2,9,10);2-3,5H,4H2,1H3,(H,9,10);3*2-6H,1H3;2*2H2,1H3,(H,4,5).
What are the key properties of anisole;tris(4-chlorobenzamide);2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;2-[1-(4-chlorobenzoyl)-2-methylpyrrol-3-yl]acetic acid;5-methoxy-2-methylindole-1-carbaldehyde;2-(2-methyl-2H-pyrrol-3-yl)acetic acid;propanoic acid?
anisole;tris(4-chlorobenzamide);2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;2-[1-(4-chlorobenzoyl)-2-methylpyrrol-3-yl]acetic acid;5-methoxy-2-methylindole-1-carbaldehyde;2-(2-methyl-2H-pyrrol-3-yl)acetic acid;propanoic acid has a molecular weight of 1903.20 g/mol, XLogP of 19.91, 19 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for anisole;tris(4-chlorobenzamide);2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;2-[1-(4-chlorobenzoyl)-2-methylpyrrol-3-yl]acetic acid;5-methoxy-2-methylindole-1-carbaldehyde;2-(2-methyl-2H-pyrrol-3-yl)acetic acid;propanoic acid is sourced from PubChem (CID 157359436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).