3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(1-phenylethyl)indole-3-carboxamide;2-methyl-1-(1-phenylethyl)indole-3-carboxylic acid

C51H54N6O7 — CID 158207960

IUPAC3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(1-phenylethyl)indole-3-carboxamide;2-methyl-1-(1-phenylethyl)indole-3-carboxylic acid
SMILESCOc1cc(C)[nH]c(=O)c1CN.COc1cc(C)[nH]c(=O)c1CNC(=O)c1cn(C(C)c2ccccc2)c2ccccc12.Cc1c(C(=O)O)c2ccccc2n1C(C)c1ccccc1
InChIInChI=1S/C25H25N3O3.C18H17NO2.C8H12N2O2/c1-16-13-23(31-3)20(25(30)27-16)14-26-24(29)21-15-28(22-12-8-7-11-19(21)22)17(2)18-9-5-4-6-10-18;1-12(14-8-4-3-5-9-14)19-13(2)17(18(20)21)15-10-6-7-11-16(15)19;1-5-3-7(12-2)6(4-9)8(11)10-5/h4-13,15,17H,14H2,1-3H3,(H,26,29)(H,27,30);3-12H,1-2H3,(H,20,21);3H,4,9H2,1-2H3,(H,10,11)
InChIKeyGBSMARKLJYZJOG-UHFFFAOYSA-N
MW863.03 g/mol
LogP8.59
Rot. Bonds11

About 3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(1-phenylethyl)indole-3-carboxamide;2-methyl-1-(1-phenylethyl)indole-3-carboxylic acid

3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(1-phenylethyl)indole-3-carboxamide;2-methyl-1-(1-phenylethyl)indole-3-carboxylic acid (PubChem CID 158207960) has the molecular formula C51H54N6O7 and a molecular weight of 863.03 g/mol. Its IUPAC name is 3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(1-phenylethyl)indole-3-carboxamide;2-methyl-1-(1-phenylethyl)indole-3-carboxylic acid.

Molecular Properties

Compound Name3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(1-phenylethyl)indole-3-carboxamide;2-methyl-1-(1-phenylethyl)indole-3-carboxylic acid
PubChem CID158207960
Molecular FormulaC51H54N6O7
Molecular Weight863.03 g/mol
Exact Mass862.41
IUPAC Name3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(1-phenylethyl)indole-3-carboxamide;2-methyl-1-(1-phenylethyl)indole-3-carboxylic acid
SMILESCOc1cc(C)[nH]c(=O)c1CN.COc1cc(C)[nH]c(=O)c1CNC(=O)c1cn(C(C)c2ccccc2)c2ccccc12.Cc1c(C(=O)O)c2ccccc2n1C(C)c1ccccc1
InChIInChI=1S/C25H25N3O3.C18H17NO2.C8H12N2O2/c1-16-13-23(31-3)20(25(30)27-16)14-26-24(29)21-15-28(22-12-8-7-11-19(21)22)17(2)18-9-5-4-6-10-18;1-12(14-8-4-3-5-9-14)19-13(2)17(18(20)21)15-10-6-7-11-16(15)19;1-5-3-7(12-2)6(4-9)8(11)10-5/h4-13,15,17H,14H2,1-3H3,(H,26,29)(H,27,30);3-12H,1-2H3,(H,20,21);3H,4,9H2,1-2H3,(H,10,11)
InChIKeyGBSMARKLJYZJOG-UHFFFAOYSA-N
XLogP8.59
TPSA186.46 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.03
LogP ≤ 58.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(1-phenylethyl)indole-3-carboxamide;2-methyl-1-(1-phenylethyl)indole-3-carboxylic acid with MolForge

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Related Compounds

3-[2-(Dimethylamino)ethylcarbamoyl]pyrido[1,2-a]indole-10-carboxylic acid
CID 56589667
(S)-4-(1-(1-(4-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 46890659
(2S,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl 1-benzyl-1H-indole-3-carboxylate
CID 52949577
[2-(Cyclohexylamino)-2-oxoethyl] 1-methylindole-3-carboxylate
CID 16278562
4-[[[2-[[3-[(4-Carboxyphenyl)methylcarbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]methyl]benzoic acid
CID 10327195
(S)-4-(1-(1-(3-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 24765671
3-[(1-Acetylindole-3-carbonyl)amino]-5-(1-methylindazol-5-yl)benzoic acid
CID 141736374
(2s,4s,5r,7r)-4-Amino-8-(Butylamino)-5-Hydroxy-2,7-Dimethyl-8-Oxooctyl 1-Benzyl-1h-Indole-3-Carboxylate
CID 16214832
1-Cyclohexylcarbamoylmethyl-1H-indole-3-carboxylic acid methyl ester
CID 645611
(3-{(R)-2-[(R)-1-(Benzyl-methyl-carbamoyl)-2-phenyl-ethylcarbamoyl]-4-hydroxy-pyrrolidine-1-carbonyl}-indol-1-yl)-acetic acid
CID 44305865
(4R)-N-[(2R)-1-[benzyl(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-hydroxy-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carboxamide
CID 44306218
(4R)-N-[(2R)-1-[benzyl(methyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-hydroxy-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carboxamide
CID 44306693

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(1-phenylethyl)indole-3-carboxamide;2-methyl-1-(1-phenylethyl)indole-3-carboxylic acid?
The IUPAC name of 3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(1-phenylethyl)indole-3-carboxamide;2-methyl-1-(1-phenylethyl)indole-3-carboxylic acid (CID 158207960) is 3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(1-phenylethyl)indole-3-carboxamide;2-methyl-1-(1-phenylethyl)indole-3-carboxylic acid.
What is the SMILES notation for 3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(1-phenylethyl)indole-3-carboxamide;2-methyl-1-(1-phenylethyl)indole-3-carboxylic acid?
The canonical SMILES for 3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(1-phenylethyl)indole-3-carboxamide;2-methyl-1-(1-phenylethyl)indole-3-carboxylic acid is COc1cc(C)[nH]c(=O)c1CN.COc1cc(C)[nH]c(=O)c1CNC(=O)c1cn(C(C)c2ccccc2)c2ccccc12.Cc1c(C(=O)O)c2ccccc2n1C(C)c1ccccc1.
What is the InChIKey of 3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(1-phenylethyl)indole-3-carboxamide;2-methyl-1-(1-phenylethyl)indole-3-carboxylic acid?
The InChIKey is GBSMARKLJYZJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3.C18H17NO2.C8H12N2O2/c1-16-13-23(31-3)20(25(30)27-16)14-26-24(29)21-15-28(22-12-8-7-11-19(21)22)17(2)18-9-5-4-6-10-18;1-12(14-8-4-3-5-9-14)19-13(2)17(18(20)21)15-10-6-7-11-16(15)19;1-5-3-7(12-2)6(4-9)8(11)10-5/h4-13,15,17H,14H2,1-3H3,(H,26,29)(H,27,30);3-12H,1-2H3,(H,20,21);3H,4,9H2,1-2H3,(H,10,11).
What are the key properties of 3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(1-phenylethyl)indole-3-carboxamide;2-methyl-1-(1-phenylethyl)indole-3-carboxylic acid?
3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(1-phenylethyl)indole-3-carboxamide;2-methyl-1-(1-phenylethyl)indole-3-carboxylic acid has a molecular weight of 863.03 g/mol, XLogP of 8.59, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(1-phenylethyl)indole-3-carboxamide;2-methyl-1-(1-phenylethyl)indole-3-carboxylic acid is sourced from PubChem (CID 158207960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).