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

C31H31ClN6O3 — CID 67072345

IUPACN-[(2S)-1-[(1S,4S)-5-[5-(3-chloro-2-pyridinyl)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)(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1ccc(-c2ncccc2Cl)cn1
InChIInChI=1S/C31H31ClN6O3/c1-31(2,3)27(36-28(39)25-13-18-7-4-5-9-23(18)35-25)30(41)38-17-20-14-21(38)16-37(20)29(40)24-11-10-19(15-34-24)26-22(32)8-6-12-33-26/h4-13,15,20-21,27,35H,14,16-17H2,1-3H3,(H,36,39)/t20-,21-,27+/m0/s1
InChIKeyXWULLAOZVFDCPB-NOMHHCBYSA-N
MW571.08 g/mol
LogP4.55
Rot. Bonds5

About N-[(2S)-1-[(1S,4S)-5-[5-(3-chloro-2-pyridinyl)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-(3-chloro-2-pyridinyl)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 67072345) has the molecular formula C31H31ClN6O3 and a molecular weight of 571.08 g/mol. Its IUPAC name is N-[(2S)-1-[(1S,4S)-5-[5-(3-chloro-2-pyridinyl)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-(3-chloro-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
PubChem CID67072345
Molecular FormulaC31H31ClN6O3
Molecular Weight571.08 g/mol
Exact Mass570.21
IUPAC NameN-[(2S)-1-[(1S,4S)-5-[5-(3-chloro-2-pyridinyl)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)(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1ccc(-c2ncccc2Cl)cn1
InChIInChI=1S/C31H31ClN6O3/c1-31(2,3)27(36-28(39)25-13-18-7-4-5-9-23(18)35-25)30(41)38-17-20-14-21(38)16-37(20)29(40)24-11-10-19(15-34-24)26-22(32)8-6-12-33-26/h4-13,15,20-21,27,35H,14,16-17H2,1-3H3,(H,36,39)/t20-,21-,27+/m0/s1
InChIKeyXWULLAOZVFDCPB-NOMHHCBYSA-N
XLogP4.55
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.08
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-[(1S,4S)-5-[5-(3-chloro-2-pyridinyl)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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1S,4S)-5-[5-(3-chloro-2-pyridinyl)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-(3-chloro-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (CID 67072345) is N-[(2S)-1-[(1S,4S)-5-[5-(3-chloro-2-pyridinyl)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-(3-chloro-2-pyridinyl)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-(3-chloro-2-pyridinyl)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)(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1ccc(-c2ncccc2Cl)cn1.
What is the InChIKey of N-[(2S)-1-[(1S,4S)-5-[5-(3-chloro-2-pyridinyl)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 XWULLAOZVFDCPB-NOMHHCBYSA-N. The full InChI is InChI=1S/C31H31ClN6O3/c1-31(2,3)27(36-28(39)25-13-18-7-4-5-9-23(18)35-25)30(41)38-17-20-14-21(38)16-37(20)29(40)24-11-10-19(15-34-24)26-22(32)8-6-12-33-26/h4-13,15,20-21,27,35H,14,16-17H2,1-3H3,(H,36,39)/t20-,21-,27+/m0/s1.
What are the key properties of N-[(2S)-1-[(1S,4S)-5-[5-(3-chloro-2-pyridinyl)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-(3-chloro-2-pyridinyl)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 571.08 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(1S,4S)-5-[5-(3-chloro-2-pyridinyl)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 67072345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).