3-(3-cyano-1H-indol-5-yl)propyl methanesulfonate;5-(3-hydroxypropyl)-1H-indole-3-carbonitrile;1H-indole-5-carbaldehyde;1H-indol-5-ylmethanol;methyl 3-(3-cyano-1H-indol-5-yl)propanoate;methyl (E)-3-(3-cyano-1H-indol-5-yl)prop-2-enoate;methyl 1H-indole-5-carboxylate;methyl (E)-3-(1H-indol-5-yl)prop-2-enoate

C91H84N12O14S — CID 158166511

IUPAC3-(3-cyano-1H-indol-5-yl)propyl methanesulfonate;5-(3-hydroxypropyl)-1H-indole-3-carbonitrile;1H-indole-5-carbaldehyde;1H-indol-5-ylmethanol;methyl 3-(3-cyano-1H-indol-5-yl)propanoate;methyl (E)-3-(3-cyano-1H-indol-5-yl)prop-2-enoate;methyl 1H-indole-5-carboxylate;methyl (E)-3-(1H-indol-5-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2[nH]cc(C#N)c2c1.COC(=O)/C=C/c1ccc2[nH]ccc2c1.COC(=O)CCc1ccc2[nH]cc(C#N)c2c1.COC(=O)c1ccc2[nH]ccc2c1.CS(=O)(=O)OCCCc1ccc2[nH]cc(C#N)c2c1.N#Cc1c[nH]c2ccc(CCCO)cc12.O=Cc1ccc2[nH]ccc2c1.OCc1ccc2[nH]ccc2c1
InChIInChI=1S/C13H14N2O3S.C13H12N2O2.C13H10N2O2.C12H12N2O.C12H11NO2.C10H9NO2.C9H9NO.C9H7NO/c1-19(16,17)18-6-2-3-10-4-5-13-12(7-10)11(8-14)9-15-13;2*1-17-13(16)5-3-9-2-4-12-11(6-9)10(7-14)8-15-12;13-7-10-8-14-12-4-3-9(2-1-5-15)6-11(10)12;1-15-12(14)5-3-9-2-4-11-10(8-9)6-7-13-11;1-13-10(12)8-2-3-9-7(6-8)4-5-11-9;2*11-6-7-1-2-9-8(5-7)3-4-10-9/h4-5,7,9,15H,2-3,6H2,1H3;2,4,6,8,15H,3,5H2,1H3;2-6,8,15H,1H3;3-4,6,8,14-15H,1-2,5H2;2-8,13H,1H3;2-6,11H,1H3;1-5,10-11H,6H2;1-6,10H/b;;5-3+;;5-3+;;;
InChIKeyFWXGIXBFKUWNET-OZGQTKFVSA-N
MW1601.81 g/mol
LogP16.23
Rot. Bonds18

About 3-(3-cyano-1H-indol-5-yl)propyl methanesulfonate;5-(3-hydroxypropyl)-1H-indole-3-carbonitrile;1H-indole-5-carbaldehyde;1H-indol-5-ylmethanol;methyl 3-(3-cyano-1H-indol-5-yl)propanoate;methyl (E)-3-(3-cyano-1H-indol-5-yl)prop-2-enoate;methyl 1H-indole-5-carboxylate;methyl (E)-3-(1H-indol-5-yl)prop-2-enoate

3-(3-cyano-1H-indol-5-yl)propyl methanesulfonate;5-(3-hydroxypropyl)-1H-indole-3-carbonitrile;1H-indole-5-carbaldehyde;1H-indol-5-ylmethanol;methyl 3-(3-cyano-1H-indol-5-yl)propanoate;methyl (E)-3-(3-cyano-1H-indol-5-yl)prop-2-enoate;methyl 1H-indole-5-carboxylate;methyl (E)-3-(1H-indol-5-yl)prop-2-enoate (PubChem CID 158166511) has the molecular formula C91H84N12O14S and a molecular weight of 1601.81 g/mol. Its IUPAC name is 3-(3-cyano-1H-indol-5-yl)propyl methanesulfonate;5-(3-hydroxypropyl)-1H-indole-3-carbonitrile;1H-indole-5-carbaldehyde;1H-indol-5-ylmethanol;methyl 3-(3-cyano-1H-indol-5-yl)propanoate;methyl (E)-3-(3-cyano-1H-indol-5-yl)prop-2-enoate;methyl 1H-indole-5-carboxylate;methyl (E)-3-(1H-indol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name3-(3-cyano-1H-indol-5-yl)propyl methanesulfonate;5-(3-hydroxypropyl)-1H-indole-3-carbonitrile;1H-indole-5-carbaldehyde;1H-indol-5-ylmethanol;methyl 3-(3-cyano-1H-indol-5-yl)propanoate;methyl (E)-3-(3-cyano-1H-indol-5-yl)prop-2-enoate;methyl 1H-indole-5-carboxylate;methyl (E)-3-(1H-indol-5-yl)prop-2-enoate
PubChem CID158166511
Molecular FormulaC91H84N12O14S
Molecular Weight1601.81 g/mol
Exact Mass1600.60
IUPAC Name3-(3-cyano-1H-indol-5-yl)propyl methanesulfonate;5-(3-hydroxypropyl)-1H-indole-3-carbonitrile;1H-indole-5-carbaldehyde;1H-indol-5-ylmethanol;methyl 3-(3-cyano-1H-indol-5-yl)propanoate;methyl (E)-3-(3-cyano-1H-indol-5-yl)prop-2-enoate;methyl 1H-indole-5-carboxylate;methyl (E)-3-(1H-indol-5-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2[nH]cc(C#N)c2c1.COC(=O)/C=C/c1ccc2[nH]ccc2c1.COC(=O)CCc1ccc2[nH]cc(C#N)c2c1.COC(=O)c1ccc2[nH]ccc2c1.CS(=O)(=O)OCCCc1ccc2[nH]cc(C#N)c2c1.N#Cc1c[nH]c2ccc(CCCO)cc12.O=Cc1ccc2[nH]ccc2c1.OCc1ccc2[nH]ccc2c1
InChIInChI=1S/C13H14N2O3S.C13H12N2O2.C13H10N2O2.C12H12N2O.C12H11NO2.C10H9NO2.C9H9NO.C9H7NO/c1-19(16,17)18-6-2-3-10-4-5-13-12(7-10)11(8-14)9-15-13;2*1-17-13(16)5-3-9-2-4-12-11(6-9)10(7-14)8-15-12;13-7-10-8-14-12-4-3-9(2-1-5-15)6-11(10)12;1-15-12(14)5-3-9-2-4-11-10(8-9)6-7-13-11;1-13-10(12)8-2-3-9-7(6-8)4-5-11-9;2*11-6-7-1-2-9-8(5-7)3-4-10-9/h4-5,7,9,15H,2-3,6H2,1H3;2,4,6,8,15H,3,5H2,1H3;2-6,8,15H,1H3;3-4,6,8,14-15H,1-2,5H2;2-8,13H,1H3;2-6,11H,1H3;1-5,10-11H,6H2;1-6,10H/b;;5-3+;;5-3+;;;
InChIKeyFWXGIXBFKUWNET-OZGQTKFVSA-N
XLogP16.23
TPSA427.58 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001601.81
LogP ≤ 516.23
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 3-(3-cyano-1H-indol-5-yl)propyl methanesulfonate;5-(3-hydroxypropyl)-1H-indole-3-carbonitrile;1H-indole-5-carbaldehyde;1H-indol-5-ylmethanol;methyl 3-(3-cyano-1H-indol-5-yl)propanoate;methyl (E)-3-(3-cyano-1H-indol-5-yl)prop-2-enoate;methyl 1H-indole-5-carboxylate;methyl (E)-3-(1H-indol-5-yl)prop-2-enoate with MolForge

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Related Compounds

1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene;1-(2-fluoroethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylic acid;methyl 1-(2-fluoroethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate;methyl 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;methyl 1H-indole-5-carboxylate
CID 160001396
1-(bromomethyl)-4-(trifluoromethyl)benzene;1-(2-fluoroethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxylic acid;methyl 1-(2-fluoroethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate;methyl 1H-indole-5-carboxylate;methyl 2-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate
CID 161979196
3-[4-[4-(2-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(2-cyanophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid
CID 67815209
3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid
CID 67816263
1-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]ethanone;1-(1-benzyl-5-methylindol-3-yl)ethanone;1-benzyl-5-(methylperoxymethyl)indole;1-[1-benzyl-5-(methylperoxymethyl)indol-3-yl]ethanone;1H-indol-5-ylmethanediol;5-(methylperoxymethyl)-1H-indole
CID 90722680
1-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]ethanone;1-(1-benzyl-5-methylindol-3-yl)ethanone;1-benzyl-5-(methylperoxymethyl)indole;1-[1-benzyl-5-(methylperoxymethyl)indol-3-yl]ethanone;5-(methylperoxymethyl)-1H-indole
CID 91178410
methyl 5-[3-(3-formyl-1H-indole-2-carbonyl)-1H-indol-5-yl]-2-[1-[5-[2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylate
CID 146186235
methyl 5-[3-[3-formyl-5-[3-[1-[3-(hydroxymethyl)-1H-indol-2-yl]ethyl]-1H-indol-5-yl]-1H-indole-2-carbonyl]-1H-indol-5-yl]-2-[1-(1H-indol-3-yl)ethyl]-1H-indole-3-carboxylate
CID 146190282
methyl 2-[1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]ethyl]-5-[3-[3-formyl-5-[3-[1-[3-(hydroxymethyl)-1H-indol-2-yl]ethyl]-1H-indol-5-yl]-1H-indole-2-carbonyl]-1H-indol-5-yl]-1H-indole-3-carboxylate
CID 146190284
2-[1-[5-[[3-formyl-2-[1-(1H-indol-3-yl)ethyl]-1H-indol-5-yl]methyl]-1H-indol-3-yl]ethyl]-5-[3-(1H-indol-2-ylmethyl)-1H-indol-5-yl]-1H-indole-3-carboxylic acid
CID 146190285
2-[2-ethyl-5-(hydroxymethyl)-1-methylindol-3-yl]acetic acid;2-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]acetic acid;4-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]butanoic acid;5-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]pentanoic acid;3-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]propanoic acid;(E)-3-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]prop-2-enoic acid;2-[5-(hydroxymethyl)-1-methylindol-3-yl]acetic acid
CID 157090068
2-methyl-2-(1,5,6,7-tetramethylindol-4-yl)pent-4-enenitrile;2-methyl-2-(1,5,6,7-tetramethylindol-4-yl)pent-4-enoic acid;2,3,4,6-tetramethylaniline;1,5,6,7-tetramethylindole-4-carbaldehyde;2-(1,5,6,7-tetramethylindol-4-yl)acetonitrile;3-(5,6,7-trimethyl-1H-indol-4-yl)-3-(5,6,7-trimethyl-3H-indol-2-yl)butanoic acid;bis(5,6,7-trimethyl-2-[2-(5,6,7-trimethyl-1H-indol-4-yl)pent-4-en-2-yl]-3H-indole)
CID 157229470

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-1H-indol-5-yl)propyl methanesulfonate;5-(3-hydroxypropyl)-1H-indole-3-carbonitrile;1H-indole-5-carbaldehyde;1H-indol-5-ylmethanol;methyl 3-(3-cyano-1H-indol-5-yl)propanoate;methyl (E)-3-(3-cyano-1H-indol-5-yl)prop-2-enoate;methyl 1H-indole-5-carboxylate;methyl (E)-3-(1H-indol-5-yl)prop-2-enoate?
The IUPAC name of 3-(3-cyano-1H-indol-5-yl)propyl methanesulfonate;5-(3-hydroxypropyl)-1H-indole-3-carbonitrile;1H-indole-5-carbaldehyde;1H-indol-5-ylmethanol;methyl 3-(3-cyano-1H-indol-5-yl)propanoate;methyl (E)-3-(3-cyano-1H-indol-5-yl)prop-2-enoate;methyl 1H-indole-5-carboxylate;methyl (E)-3-(1H-indol-5-yl)prop-2-enoate (CID 158166511) is 3-(3-cyano-1H-indol-5-yl)propyl methanesulfonate;5-(3-hydroxypropyl)-1H-indole-3-carbonitrile;1H-indole-5-carbaldehyde;1H-indol-5-ylmethanol;methyl 3-(3-cyano-1H-indol-5-yl)propanoate;methyl (E)-3-(3-cyano-1H-indol-5-yl)prop-2-enoate;methyl 1H-indole-5-carboxylate;methyl (E)-3-(1H-indol-5-yl)prop-2-enoate.
What is the SMILES notation for 3-(3-cyano-1H-indol-5-yl)propyl methanesulfonate;5-(3-hydroxypropyl)-1H-indole-3-carbonitrile;1H-indole-5-carbaldehyde;1H-indol-5-ylmethanol;methyl 3-(3-cyano-1H-indol-5-yl)propanoate;methyl (E)-3-(3-cyano-1H-indol-5-yl)prop-2-enoate;methyl 1H-indole-5-carboxylate;methyl (E)-3-(1H-indol-5-yl)prop-2-enoate?
The canonical SMILES for 3-(3-cyano-1H-indol-5-yl)propyl methanesulfonate;5-(3-hydroxypropyl)-1H-indole-3-carbonitrile;1H-indole-5-carbaldehyde;1H-indol-5-ylmethanol;methyl 3-(3-cyano-1H-indol-5-yl)propanoate;methyl (E)-3-(3-cyano-1H-indol-5-yl)prop-2-enoate;methyl 1H-indole-5-carboxylate;methyl (E)-3-(1H-indol-5-yl)prop-2-enoate is COC(=O)/C=C/c1ccc2[nH]cc(C#N)c2c1.COC(=O)/C=C/c1ccc2[nH]ccc2c1.COC(=O)CCc1ccc2[nH]cc(C#N)c2c1.COC(=O)c1ccc2[nH]ccc2c1.CS(=O)(=O)OCCCc1ccc2[nH]cc(C#N)c2c1.N#Cc1c[nH]c2ccc(CCCO)cc12.O=Cc1ccc2[nH]ccc2c1.OCc1ccc2[nH]ccc2c1.
What is the InChIKey of 3-(3-cyano-1H-indol-5-yl)propyl methanesulfonate;5-(3-hydroxypropyl)-1H-indole-3-carbonitrile;1H-indole-5-carbaldehyde;1H-indol-5-ylmethanol;methyl 3-(3-cyano-1H-indol-5-yl)propanoate;methyl (E)-3-(3-cyano-1H-indol-5-yl)prop-2-enoate;methyl 1H-indole-5-carboxylate;methyl (E)-3-(1H-indol-5-yl)prop-2-enoate?
The InChIKey is FWXGIXBFKUWNET-OZGQTKFVSA-N. The full InChI is InChI=1S/C13H14N2O3S.C13H12N2O2.C13H10N2O2.C12H12N2O.C12H11NO2.C10H9NO2.C9H9NO.C9H7NO/c1-19(16,17)18-6-2-3-10-4-5-13-12(7-10)11(8-14)9-15-13;2*1-17-13(16)5-3-9-2-4-12-11(6-9)10(7-14)8-15-12;13-7-10-8-14-12-4-3-9(2-1-5-15)6-11(10)12;1-15-12(14)5-3-9-2-4-11-10(8-9)6-7-13-11;1-13-10(12)8-2-3-9-7(6-8)4-5-11-9;2*11-6-7-1-2-9-8(5-7)3-4-10-9/h4-5,7,9,15H,2-3,6H2,1H3;2,4,6,8,15H,3,5H2,1H3;2-6,8,15H,1H3;3-4,6,8,14-15H,1-2,5H2;2-8,13H,1H3;2-6,11H,1H3;1-5,10-11H,6H2;1-6,10H/b;;5-3+;;5-3+;;;.
What are the key properties of 3-(3-cyano-1H-indol-5-yl)propyl methanesulfonate;5-(3-hydroxypropyl)-1H-indole-3-carbonitrile;1H-indole-5-carbaldehyde;1H-indol-5-ylmethanol;methyl 3-(3-cyano-1H-indol-5-yl)propanoate;methyl (E)-3-(3-cyano-1H-indol-5-yl)prop-2-enoate;methyl 1H-indole-5-carboxylate;methyl (E)-3-(1H-indol-5-yl)prop-2-enoate?
3-(3-cyano-1H-indol-5-yl)propyl methanesulfonate;5-(3-hydroxypropyl)-1H-indole-3-carbonitrile;1H-indole-5-carbaldehyde;1H-indol-5-ylmethanol;methyl 3-(3-cyano-1H-indol-5-yl)propanoate;methyl (E)-3-(3-cyano-1H-indol-5-yl)prop-2-enoate;methyl 1H-indole-5-carboxylate;methyl (E)-3-(1H-indol-5-yl)prop-2-enoate has a molecular weight of 1601.81 g/mol, XLogP of 16.23, 18 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyano-1H-indol-5-yl)propyl methanesulfonate;5-(3-hydroxypropyl)-1H-indole-3-carbonitrile;1H-indole-5-carbaldehyde;1H-indol-5-ylmethanol;methyl 3-(3-cyano-1H-indol-5-yl)propanoate;methyl (E)-3-(3-cyano-1H-indol-5-yl)prop-2-enoate;methyl 1H-indole-5-carboxylate;methyl (E)-3-(1H-indol-5-yl)prop-2-enoate is sourced from PubChem (CID 158166511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).