3-benzyl-2-[2-[(4-fluorobenzoyl)amino]-4-pyridinyl]-N-(2-hydroxyethyl)-N-methyl-4-oxo-1,5,6,7-tetrahydroindole-6-carboxamide

C31H29FN4O4 — CID 153167592

IUPAC3-benzyl-2-[2-[(4-fluorobenzoyl)amino]-4-pyridinyl]-N-(2-hydroxyethyl)-N-methyl-4-oxo-1,5,6,7-tetrahydroindole-6-carboxamide
SMILESCN(CCO)C(=O)C1CC(=O)c2c([nH]c(-c3ccnc(NC(=O)c4ccc(F)cc4)c3)c2Cc2ccccc2)C1
InChIInChI=1S/C31H29FN4O4/c1-36(13-14-37)31(40)22-16-25-28(26(38)17-22)24(15-19-5-3-2-4-6-19)29(34-25)21-11-12-33-27(18-21)35-30(39)20-7-9-23(32)10-8-20/h2-12,18,22,34,37H,13-17H2,1H3,(H,33,35,39)
InChIKeyWDOKLEHSMBSVQI-UHFFFAOYSA-N
MW540.60 g/mol
LogP4.25
Rot. Bonds8

About 3-benzyl-2-[2-[(4-fluorobenzoyl)amino]-4-pyridinyl]-N-(2-hydroxyethyl)-N-methyl-4-oxo-1,5,6,7-tetrahydroindole-6-carboxamide

3-benzyl-2-[2-[(4-fluorobenzoyl)amino]-4-pyridinyl]-N-(2-hydroxyethyl)-N-methyl-4-oxo-1,5,6,7-tetrahydroindole-6-carboxamide (PubChem CID 153167592) has the molecular formula C31H29FN4O4 and a molecular weight of 540.60 g/mol. Its IUPAC name is 3-benzyl-2-[2-[(4-fluorobenzoyl)amino]-4-pyridinyl]-N-(2-hydroxyethyl)-N-methyl-4-oxo-1,5,6,7-tetrahydroindole-6-carboxamide.

Molecular Properties

Compound Name3-benzyl-2-[2-[(4-fluorobenzoyl)amino]-4-pyridinyl]-N-(2-hydroxyethyl)-N-methyl-4-oxo-1,5,6,7-tetrahydroindole-6-carboxamide
PubChem CID153167592
Molecular FormulaC31H29FN4O4
Molecular Weight540.60 g/mol
Exact Mass540.22
IUPAC Name3-benzyl-2-[2-[(4-fluorobenzoyl)amino]-4-pyridinyl]-N-(2-hydroxyethyl)-N-methyl-4-oxo-1,5,6,7-tetrahydroindole-6-carboxamide
SMILESCN(CCO)C(=O)C1CC(=O)c2c([nH]c(-c3ccnc(NC(=O)c4ccc(F)cc4)c3)c2Cc2ccccc2)C1
InChIInChI=1S/C31H29FN4O4/c1-36(13-14-37)31(40)22-16-25-28(26(38)17-22)24(15-19-5-3-2-4-6-19)29(34-25)21-11-12-33-27(18-21)35-30(39)20-7-9-23(32)10-8-20/h2-12,18,22,34,37H,13-17H2,1H3,(H,33,35,39)
InChIKeyWDOKLEHSMBSVQI-UHFFFAOYSA-N
XLogP4.25
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.60
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(3-benzyl-6-formyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]acetamide
CID 159115979
N-[4-[6-(azidomethyl)-3-benzyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]acetamide
CID 157254831
3-benzyl-4-oxo-N,N-di(propan-2-yl)-2-pyridin-4-yl-1,5,6,7-tetrahydroindole-6-carboxamide
CID 152782851
N-[4-[(4aR,5aR)-3-benzyl-4-oxo-4a,5,5a,6-tetrahydro-1H-cyclopropa[f]indol-2-yl]-2-pyridinyl]acetamide
CID 148512859
3-benzyl-2-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-4-pyridinyl]-N,6-dimethyl-4-oxo-N-propyl-5,7-dihydro-1H-indole-6-carboxamide
CID 153140168
N-[4-[3-benzyl-6-(dimethylsulfamoyl)-4-oxo-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridinyl]acetamide
CID 161145489
1-benzyl-N-[4-(3-benzyl-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-2-yl)-2-pyridinyl]pyrazole-4-carboxamide
CID 149463304
N-[4-(3-benzyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2H-pyrrole-3-carboxamide
CID 159970460
N-[4-(3-benzyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2H-triazole-4-carboxamide
CID 158370591
1-[4-(3-benzyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-3-cyclopropylurea
CID 149198875
1-[4-(3-benzyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-3-cyclopentylthiourea
CID 160873071
3-benzyl-6-butanoyl-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one
CID 159523264

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[2-[(4-fluorobenzoyl)amino]-4-pyridinyl]-N-(2-hydroxyethyl)-N-methyl-4-oxo-1,5,6,7-tetrahydroindole-6-carboxamide?
The IUPAC name of 3-benzyl-2-[2-[(4-fluorobenzoyl)amino]-4-pyridinyl]-N-(2-hydroxyethyl)-N-methyl-4-oxo-1,5,6,7-tetrahydroindole-6-carboxamide (CID 153167592) is 3-benzyl-2-[2-[(4-fluorobenzoyl)amino]-4-pyridinyl]-N-(2-hydroxyethyl)-N-methyl-4-oxo-1,5,6,7-tetrahydroindole-6-carboxamide.
What is the SMILES notation for 3-benzyl-2-[2-[(4-fluorobenzoyl)amino]-4-pyridinyl]-N-(2-hydroxyethyl)-N-methyl-4-oxo-1,5,6,7-tetrahydroindole-6-carboxamide?
The canonical SMILES for 3-benzyl-2-[2-[(4-fluorobenzoyl)amino]-4-pyridinyl]-N-(2-hydroxyethyl)-N-methyl-4-oxo-1,5,6,7-tetrahydroindole-6-carboxamide is CN(CCO)C(=O)C1CC(=O)c2c([nH]c(-c3ccnc(NC(=O)c4ccc(F)cc4)c3)c2Cc2ccccc2)C1.
What is the InChIKey of 3-benzyl-2-[2-[(4-fluorobenzoyl)amino]-4-pyridinyl]-N-(2-hydroxyethyl)-N-methyl-4-oxo-1,5,6,7-tetrahydroindole-6-carboxamide?
The InChIKey is WDOKLEHSMBSVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O4/c1-36(13-14-37)31(40)22-16-25-28(26(38)17-22)24(15-19-5-3-2-4-6-19)29(34-25)21-11-12-33-27(18-21)35-30(39)20-7-9-23(32)10-8-20/h2-12,18,22,34,37H,13-17H2,1H3,(H,33,35,39).
What are the key properties of 3-benzyl-2-[2-[(4-fluorobenzoyl)amino]-4-pyridinyl]-N-(2-hydroxyethyl)-N-methyl-4-oxo-1,5,6,7-tetrahydroindole-6-carboxamide?
3-benzyl-2-[2-[(4-fluorobenzoyl)amino]-4-pyridinyl]-N-(2-hydroxyethyl)-N-methyl-4-oxo-1,5,6,7-tetrahydroindole-6-carboxamide has a molecular weight of 540.60 g/mol, XLogP of 4.25, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[2-[(4-fluorobenzoyl)amino]-4-pyridinyl]-N-(2-hydroxyethyl)-N-methyl-4-oxo-1,5,6,7-tetrahydroindole-6-carboxamide is sourced from PubChem (CID 153167592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).