6-chloro-5-[[2-[[4-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide

C29H31ClN6O3 — CID 118901053

IUPAC6-chloro-5-[[2-[[4-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide
SMILESCNC(=O)n1ccc2cc(N(C)c3ccnc(NC(=O)c4ccc(CN5CCC(O)CC5)cc4)c3)c(Cl)cc21
InChIInChI=1S/C29H31ClN6O3/c1-31-29(39)36-14-8-21-15-26(24(30)17-25(21)36)34(2)22-7-11-32-27(16-22)33-28(38)20-5-3-19(4-6-20)18-35-12-9-23(37)10-13-35/h3-8,11,14-17,23,37H,9-10,12-13,18H2,1-2H3,(H,31,39)(H,32,33,38)
InChIKeyVJVPPPNHHARPHU-UHFFFAOYSA-N
MW547.06 g/mol
LogP4.85
Rot. Bonds6

About 6-chloro-5-[[2-[[4-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide

6-chloro-5-[[2-[[4-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide (PubChem CID 118901053) has the molecular formula C29H31ClN6O3 and a molecular weight of 547.06 g/mol. Its IUPAC name is 6-chloro-5-[[2-[[4-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide.

Molecular Properties

Compound Name6-chloro-5-[[2-[[4-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide
PubChem CID118901053
Molecular FormulaC29H31ClN6O3
Molecular Weight547.06 g/mol
Exact Mass546.21
IUPAC Name6-chloro-5-[[2-[[4-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide
SMILESCNC(=O)n1ccc2cc(N(C)c3ccnc(NC(=O)c4ccc(CN5CCC(O)CC5)cc4)c3)c(Cl)cc21
InChIInChI=1S/C29H31ClN6O3/c1-31-29(39)36-14-8-21-15-26(24(30)17-25(21)36)34(2)22-7-11-32-27(16-22)33-28(38)20-5-3-19(4-6-20)18-35-12-9-23(37)10-13-35/h3-8,11,14-17,23,37H,9-10,12-13,18H2,1-2H3,(H,31,39)(H,32,33,38)
InChIKeyVJVPPPNHHARPHU-UHFFFAOYSA-N
XLogP4.85
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.06
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[2-[[4-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]-(2-methoxyethyl)amino]-N-methylindole-1-carboxamide
CID 118901235
5-[[2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide
CID 118901290
5-[[2-[[3-[(3-hydroxyazetidin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide
CID 118901285
6-(2-ethoxyethoxy)-5-[[2-[[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]benzoyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide
CID 90349032
5-[[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]-methylamino]-4-fluoro-N-methylindole-1-carboxamide
CID 145020799
5-[[2-[[3-[[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide
CID 145020732
5-[ethyl-[2-[[4-[[(5R)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide
CID 145020714
5-[[2-[[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzoyl]amino]-4-pyridinyl]-(3-methoxybutyl)amino]-N-methylindole-1-carboxamide
CID 118901124
5-[[2-[[4-[1-[3-(hydroxymethyl)cyclobutyl]piperidin-4-yl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide
CID 145020875
5-[2-fluoroethyl-[2-[[4-(2-morpholin-4-ylethyl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide
CID 118901127
5-[[2-(dimethylamino)-2-oxoethyl]-[2-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide
CID 118901203
5-[2-ethoxyethyl-[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide
CID 118901009

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[[2-[[4-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide?
The IUPAC name of 6-chloro-5-[[2-[[4-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide (CID 118901053) is 6-chloro-5-[[2-[[4-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide.
What is the SMILES notation for 6-chloro-5-[[2-[[4-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide?
The canonical SMILES for 6-chloro-5-[[2-[[4-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide is CNC(=O)n1ccc2cc(N(C)c3ccnc(NC(=O)c4ccc(CN5CCC(O)CC5)cc4)c3)c(Cl)cc21.
What is the InChIKey of 6-chloro-5-[[2-[[4-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide?
The InChIKey is VJVPPPNHHARPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN6O3/c1-31-29(39)36-14-8-21-15-26(24(30)17-25(21)36)34(2)22-7-11-32-27(16-22)33-28(38)20-5-3-19(4-6-20)18-35-12-9-23(37)10-13-35/h3-8,11,14-17,23,37H,9-10,12-13,18H2,1-2H3,(H,31,39)(H,32,33,38).
What are the key properties of 6-chloro-5-[[2-[[4-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide?
6-chloro-5-[[2-[[4-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide has a molecular weight of 547.06 g/mol, XLogP of 4.85, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[[2-[[4-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide is sourced from PubChem (CID 118901053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).