N-[(2S)-1-[(1S,4S)-5-[5-[4-(2-hydroxypropan-2-yl)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide

C35H39N5O4 — CID 67072408

IUPACN-[(2S)-1-[(1S,4S)-5-[5-[4-(2-hydroxypropan-2-yl)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
SMILESCC(C)(O)c1ccc(-c2ccc(C(=O)N3C[C@@H]4C[C@H]3CN4C(=O)[C@@H](NC(=O)c3cc4ccccc4[nH]3)C(C)(C)C)nc2)cc1
InChIInChI=1S/C35H39N5O4/c1-34(2,3)30(38-31(41)29-16-22-8-6-7-9-27(22)37-29)33(43)40-20-25-17-26(40)19-39(25)32(42)28-15-12-23(18-36-28)21-10-13-24(14-11-21)35(4,5)44/h6-16,18,25-26,30,37,44H,17,19-20H2,1-5H3,(H,38,41)/t25-,26-,30+/m0/s1
InChIKeySEUHZXNAUSUSIU-BRWNIOCJSA-N
MW593.73 g/mol
LogP4.73
Rot. Bonds6

About N-[(2S)-1-[(1S,4S)-5-[5-[4-(2-hydroxypropan-2-yl)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide

N-[(2S)-1-[(1S,4S)-5-[5-[4-(2-hydroxypropan-2-yl)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (PubChem CID 67072408) has the molecular formula C35H39N5O4 and a molecular weight of 593.73 g/mol. Its IUPAC name is N-[(2S)-1-[(1S,4S)-5-[5-[4-(2-hydroxypropan-2-yl)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(1S,4S)-5-[5-[4-(2-hydroxypropan-2-yl)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
PubChem CID67072408
Molecular FormulaC35H39N5O4
Molecular Weight593.73 g/mol
Exact Mass593.30
IUPAC NameN-[(2S)-1-[(1S,4S)-5-[5-[4-(2-hydroxypropan-2-yl)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
SMILESCC(C)(O)c1ccc(-c2ccc(C(=O)N3C[C@@H]4C[C@H]3CN4C(=O)[C@@H](NC(=O)c3cc4ccccc4[nH]3)C(C)(C)C)nc2)cc1
InChIInChI=1S/C35H39N5O4/c1-34(2,3)30(38-31(41)29-16-22-8-6-7-9-27(22)37-29)33(43)40-20-25-17-26(40)19-39(25)32(42)28-15-12-23(18-36-28)21-10-13-24(14-11-21)35(4,5)44/h6-16,18,25-26,30,37,44H,17,19-20H2,1-5H3,(H,38,41)/t25-,26-,30+/m0/s1
InChIKeySEUHZXNAUSUSIU-BRWNIOCJSA-N
XLogP4.73
TPSA118.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.73
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-[(1S,4S)-5-[5-[4-(2-hydroxypropan-2-yl)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1S,4S)-5-[5-[4-(2-hydroxypropan-2-yl)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-1-[(1S,4S)-5-[5-[4-(2-hydroxypropan-2-yl)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (CID 67072408) is N-[(2S)-1-[(1S,4S)-5-[5-[4-(2-hydroxypropan-2-yl)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(1S,4S)-5-[5-[4-(2-hydroxypropan-2-yl)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[(1S,4S)-5-[5-[4-(2-hydroxypropan-2-yl)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide is CC(C)(O)c1ccc(-c2ccc(C(=O)N3C[C@@H]4C[C@H]3CN4C(=O)[C@@H](NC(=O)c3cc4ccccc4[nH]3)C(C)(C)C)nc2)cc1.
What is the InChIKey of N-[(2S)-1-[(1S,4S)-5-[5-[4-(2-hydroxypropan-2-yl)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is SEUHZXNAUSUSIU-BRWNIOCJSA-N. The full InChI is InChI=1S/C35H39N5O4/c1-34(2,3)30(38-31(41)29-16-22-8-6-7-9-27(22)37-29)33(43)40-20-25-17-26(40)19-39(25)32(42)28-15-12-23(18-36-28)21-10-13-24(14-11-21)35(4,5)44/h6-16,18,25-26,30,37,44H,17,19-20H2,1-5H3,(H,38,41)/t25-,26-,30+/m0/s1.
What are the key properties of N-[(2S)-1-[(1S,4S)-5-[5-[4-(2-hydroxypropan-2-yl)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
N-[(2S)-1-[(1S,4S)-5-[5-[4-(2-hydroxypropan-2-yl)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 593.73 g/mol, XLogP of 4.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(1S,4S)-5-[5-[4-(2-hydroxypropan-2-yl)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 67072408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).