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

C30H33FN4O3 — CID 153140168

IUPAC3-benzyl-2-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-4-pyridinyl]-N,6-dimethyl-4-oxo-N-propyl-5,7-dihydro-1H-indole-6-carboxamide
SMILESCCCN(C)C(=O)C1(C)CC(=O)c2c([nH]c(-c3ccnc(NC(=O)[C@@H]4C[C@@H]4F)c3)c2Cc2ccccc2)C1
InChIInChI=1S/C30H33FN4O3/c1-4-12-35(3)29(38)30(2)16-23-26(24(36)17-30)21(13-18-8-6-5-7-9-18)27(33-23)19-10-11-32-25(14-19)34-28(37)20-15-22(20)31/h5-11,14,20,22,33H,4,12-13,15-17H2,1-3H3,(H,32,34,37)/t20-,22+,30?/m1/s1
InChIKeyVYLXZSRZDOYKKP-XFDLUIGBSA-N
MW516.62 g/mol
LogP4.97
Rot. Bonds8

About 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

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 (PubChem CID 153140168) has the molecular formula C30H33FN4O3 and a molecular weight of 516.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-benzyl-2-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-4-pyridinyl]-N,6-dimethyl-4-oxo-N-propyl-5,7-dihydro-1H-indole-6-carboxamide
PubChem CID153140168
Molecular FormulaC30H33FN4O3
Molecular Weight516.62 g/mol
Exact Mass516.25
IUPAC Name3-benzyl-2-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-4-pyridinyl]-N,6-dimethyl-4-oxo-N-propyl-5,7-dihydro-1H-indole-6-carboxamide
SMILESCCCN(C)C(=O)C1(C)CC(=O)c2c([nH]c(-c3ccnc(NC(=O)[C@@H]4C[C@@H]4F)c3)c2Cc2ccccc2)C1
InChIInChI=1S/C30H33FN4O3/c1-4-12-35(3)29(38)30(2)16-23-26(24(36)17-30)21(13-18-8-6-5-7-9-18)27(33-23)19-10-11-32-25(14-19)34-28(37)20-15-22(20)31/h5-11,14,20,22,33H,4,12-13,15-17H2,1-3H3,(H,32,34,37)/t20-,22+,30?/m1/s1
InChIKeyVYLXZSRZDOYKKP-XFDLUIGBSA-N
XLogP4.97
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

3-anilino-2-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-4-pyridinyl]-N,N,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-6-carboxamide
CID 134563139
cis-(1S,2S)-N-[4-[3-benzyl-6-(cyclopropanecarbonyl)-4-oxo-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide
CID 159746949
cis-(1S,2S)-N-[4-(3-anilino-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-2-yl)-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide
CID 118613218
N-[4-(3-benzyl-6-formyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]acetamide
CID 159115979
1-[4-(3-benzyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-3-cyclopropylurea
CID 149198875
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
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
1-[4-(3-benzyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-3-pyridin-4-ylurea
CID 157400264
N-[4-[3-benzyl-6-(dimethylsulfamoyl)-4-oxo-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridinyl]acetamide
CID 161145489
N-[4-[(4aR,5aR)-3-benzyl-4-oxo-4a,5,5a,6-tetrahydro-1H-cyclopropa[f]indol-2-yl]-2-pyridinyl]acetamide
CID 148512859
cis-(1R,2R)-N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide
CID 118607079
N-[4-(3-benzyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2H-pyrrole-3-carboxamide
CID 159970460

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN(C)C(=O)C1(C)CC(=O)c2c([nH]c(-c3ccnc(NC(=O)[C@@H]4C[C@@H]4F)c3)c2Cc2ccccc2)C1.
What is the InChIKey of 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?
The InChIKey is VYLXZSRZDOYKKP-XFDLUIGBSA-N. The full InChI is InChI=1S/C30H33FN4O3/c1-4-12-35(3)29(38)30(2)16-23-26(24(36)17-30)21(13-18-8-6-5-7-9-18)27(33-23)19-10-11-32-25(14-19)34-28(37)20-15-22(20)31/h5-11,14,20,22,33H,4,12-13,15-17H2,1-3H3,(H,32,34,37)/t20-,22+,30?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 516.62 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153140168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).