1-[2-(N-methylanilino)-2-oxoethyl]indole-5-carboxylic acid;1-(2-oxo-2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid;1-(pyridin-3-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-6-carboxylic acid

C78H68N10O12 — CID 158790578

IUPAC1-[2-(N-methylanilino)-2-oxoethyl]indole-5-carboxylic acid;1-(2-oxo-2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid;1-(pyridin-3-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-6-carboxylic acid
SMILESCN(C(=O)Cn1ccc2cc(C(=O)O)ccc21)c1ccccc1.O=C(O)c1ccc2c(ccn2CC(=O)N2CCCC2)c1.O=C(O)c1ccc2c(ccn2Cc2cccnc2)c1.O=C(O)c1ccc2c(ccn2Cc2ccncc2)c1.O=C(O)c1ccc2ccn(Cc3ccncc3)c2c1
InChIInChI=1S/C18H16N2O3.C15H16N2O3.3C15H12N2O2/c1-19(15-5-3-2-4-6-15)17(21)12-20-10-9-13-11-14(18(22)23)7-8-16(13)20;18-14(16-6-1-2-7-16)10-17-8-5-11-9-12(15(19)20)3-4-13(11)17;18-15(19)13-1-2-14-12(9-13)5-8-17(14)10-11-3-6-16-7-4-11;18-15(19)13-2-1-12-5-8-17(14(12)9-13)10-11-3-6-16-7-4-11;18-15(19)13-3-4-14-12(8-13)5-7-17(14)10-11-2-1-6-16-9-11/h2-11H,12H2,1H3,(H,22,23);3-5,8-9H,1-2,6-7,10H2,(H,19,20);3*1-9H,10H2,(H,18,19)
InChIKeyISFJWPIFSKGBHM-UHFFFAOYSA-N
MW1337.46 g/mol
LogP13.31
Rot. Bonds16

About 1-[2-(N-methylanilino)-2-oxoethyl]indole-5-carboxylic acid;1-(2-oxo-2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid;1-(pyridin-3-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-6-carboxylic acid

1-[2-(N-methylanilino)-2-oxoethyl]indole-5-carboxylic acid;1-(2-oxo-2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid;1-(pyridin-3-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-6-carboxylic acid (PubChem CID 158790578) has the molecular formula C78H68N10O12 and a molecular weight of 1337.46 g/mol. Its IUPAC name is 1-[2-(N-methylanilino)-2-oxoethyl]indole-5-carboxylic acid;1-(2-oxo-2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid;1-(pyridin-3-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name1-[2-(N-methylanilino)-2-oxoethyl]indole-5-carboxylic acid;1-(2-oxo-2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid;1-(pyridin-3-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-6-carboxylic acid
PubChem CID158790578
Molecular FormulaC78H68N10O12
Molecular Weight1337.46 g/mol
Exact Mass1336.50
IUPAC Name1-[2-(N-methylanilino)-2-oxoethyl]indole-5-carboxylic acid;1-(2-oxo-2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid;1-(pyridin-3-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-6-carboxylic acid
SMILESCN(C(=O)Cn1ccc2cc(C(=O)O)ccc21)c1ccccc1.O=C(O)c1ccc2c(ccn2CC(=O)N2CCCC2)c1.O=C(O)c1ccc2c(ccn2Cc2cccnc2)c1.O=C(O)c1ccc2c(ccn2Cc2ccncc2)c1.O=C(O)c1ccc2ccn(Cc3ccncc3)c2c1
InChIInChI=1S/C18H16N2O3.C15H16N2O3.3C15H12N2O2/c1-19(15-5-3-2-4-6-15)17(21)12-20-10-9-13-11-14(18(22)23)7-8-16(13)20;18-14(16-6-1-2-7-16)10-17-8-5-11-9-12(15(19)20)3-4-13(11)17;18-15(19)13-1-2-14-12(9-13)5-8-17(14)10-11-3-6-16-7-4-11;18-15(19)13-2-1-12-5-8-17(14(12)9-13)10-11-3-6-16-7-4-11;18-15(19)13-3-4-14-12(8-13)5-7-17(14)10-11-2-1-6-16-9-11/h2-11H,12H2,1H3,(H,22,23);3-5,8-9H,1-2,6-7,10H2,(H,19,20);3*1-9H,10H2,(H,18,19)
InChIKeyISFJWPIFSKGBHM-UHFFFAOYSA-N
XLogP13.31
TPSA290.44 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001337.46
LogP ≤ 513.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze 1-[2-(N-methylanilino)-2-oxoethyl]indole-5-carboxylic acid;1-(2-oxo-2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid;1-(pyridin-3-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-6-carboxylic acid with MolForge

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Related Compounds

3-Cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-pyridin-2-ylindole-6-carboxylic acid
CID 46232753
12-[4-[7-Carboxy-16-[2-(4,4-difluoropiperidin-1-yl)ethyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaen-3-yl]cyclohexyl]-3-cyclohexyl-16-[(4-ethylpiperazin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid
CID 143830789
13-[4-[7-Carboxy-16-[(4-fluoropiperidin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaen-3-yl]cyclohexyl]-3-cyclohexyl-16-[(3-fluoropiperidin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid
CID 143830863
N-(4-acetylphenyl)-2,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide;1-(1-azabicyclo[2.2.2]octan-3-yl)-2,5-dimethyl-N-[4-methyl-3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-[1-[2-(dimethylamino)-2-oxoethyl]pyrrol-3-yl]indole-6-carboxylic acid;1-[2-(dimethylamino)ethyl]-N-(2-fluoro-4-methylphenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 158162396
2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;bis(N-[[6-(difluoromethyl)-5-[2-[1-methyl-2-[4-(trifluoromethyl)phenyl]indol-5-yl]acetyl]-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide);1-methyl-2-[4-(trifluoromethyl)phenyl]indol-5-amine
CID 158388788
6-(3-aminoanilino)-1,3-dihydroindol-2-one;4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(2-oxo-1,3-dihydroindol-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide;4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoic acid;1H-pyrrole-2-carbaldehyde
CID 161302753
bis(N-[[6-(difluoromethyl)-5-[2-[1-ethyl-2-[4-(trifluoromethyl)phenyl]indol-5-yl]acetyl]-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide);2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;1-ethyl-2-[4-(trifluoromethyl)phenyl]indol-5-amine
CID 161712775
tetrakis(4-[[(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)indol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid);ethane
CID 161860955
3-Cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-pyridin-4-ylindole-6-carboxylic acid
CID 11249306
3-Cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-(2-pyridin-3-ylquinolin-6-yl)indole-6-carboxylic acid
CID 11548716
3-Cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-(2-pyridin-2-ylquinolin-6-yl)indole-6-carboxylic acid
CID 11699805
3-Cyclohexyl-13-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-18-(4-methyl-2-pyridinyl)-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid
CID 25267771

Frequently Asked Questions

What is the IUPAC name of 1-[2-(N-methylanilino)-2-oxoethyl]indole-5-carboxylic acid;1-(2-oxo-2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid;1-(pyridin-3-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-6-carboxylic acid?
The IUPAC name of 1-[2-(N-methylanilino)-2-oxoethyl]indole-5-carboxylic acid;1-(2-oxo-2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid;1-(pyridin-3-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-6-carboxylic acid (CID 158790578) is 1-[2-(N-methylanilino)-2-oxoethyl]indole-5-carboxylic acid;1-(2-oxo-2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid;1-(pyridin-3-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-6-carboxylic acid.
What is the SMILES notation for 1-[2-(N-methylanilino)-2-oxoethyl]indole-5-carboxylic acid;1-(2-oxo-2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid;1-(pyridin-3-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-6-carboxylic acid?
The canonical SMILES for 1-[2-(N-methylanilino)-2-oxoethyl]indole-5-carboxylic acid;1-(2-oxo-2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid;1-(pyridin-3-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-6-carboxylic acid is CN(C(=O)Cn1ccc2cc(C(=O)O)ccc21)c1ccccc1.O=C(O)c1ccc2c(ccn2CC(=O)N2CCCC2)c1.O=C(O)c1ccc2c(ccn2Cc2cccnc2)c1.O=C(O)c1ccc2c(ccn2Cc2ccncc2)c1.O=C(O)c1ccc2ccn(Cc3ccncc3)c2c1.
What is the InChIKey of 1-[2-(N-methylanilino)-2-oxoethyl]indole-5-carboxylic acid;1-(2-oxo-2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid;1-(pyridin-3-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-6-carboxylic acid?
The InChIKey is ISFJWPIFSKGBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3.C15H16N2O3.3C15H12N2O2/c1-19(15-5-3-2-4-6-15)17(21)12-20-10-9-13-11-14(18(22)23)7-8-16(13)20;18-14(16-6-1-2-7-16)10-17-8-5-11-9-12(15(19)20)3-4-13(11)17;18-15(19)13-1-2-14-12(9-13)5-8-17(14)10-11-3-6-16-7-4-11;18-15(19)13-2-1-12-5-8-17(14(12)9-13)10-11-3-6-16-7-4-11;18-15(19)13-3-4-14-12(8-13)5-7-17(14)10-11-2-1-6-16-9-11/h2-11H,12H2,1H3,(H,22,23);3-5,8-9H,1-2,6-7,10H2,(H,19,20);3*1-9H,10H2,(H,18,19).
What are the key properties of 1-[2-(N-methylanilino)-2-oxoethyl]indole-5-carboxylic acid;1-(2-oxo-2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid;1-(pyridin-3-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-6-carboxylic acid?
1-[2-(N-methylanilino)-2-oxoethyl]indole-5-carboxylic acid;1-(2-oxo-2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid;1-(pyridin-3-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-6-carboxylic acid has a molecular weight of 1337.46 g/mol, XLogP of 13.31, 16 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(N-methylanilino)-2-oxoethyl]indole-5-carboxylic acid;1-(2-oxo-2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid;1-(pyridin-3-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-5-carboxylic acid;1-(pyridin-4-ylmethyl)indole-6-carboxylic acid is sourced from PubChem (CID 158790578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).