N-[(2S)-1-[(1S,4S)-5-(6-chloro-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide

C29H30ClN5O3 — CID 44624969

IUPACN-[(2S)-1-[(1S,4S)-5-(6-chloro-1H-indole-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)c1cc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C29H30ClN5O3/c1-29(2,3)25(33-26(36)23-10-16-6-4-5-7-21(16)31-23)28(38)35-15-19-13-20(35)14-34(19)27(37)24-11-17-8-9-18(30)12-22(17)32-24/h4-12,19-20,25,31-32H,13-15H2,1-3H3,(H,33,36)/t19-,20-,25+/m0/s1
InChIKeyDMVRKDYHDYXJFO-ZYLNGJIFSA-N
MW532.04 g/mol
LogP4.57
Rot. Bonds4

About N-[(2S)-1-[(1S,4S)-5-(6-chloro-1H-indole-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-(6-chloro-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (PubChem CID 44624969) has the molecular formula C29H30ClN5O3 and a molecular weight of 532.04 g/mol. Its IUPAC name is N-[(2S)-1-[(1S,4S)-5-(6-chloro-1H-indole-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-(6-chloro-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
PubChem CID44624969
Molecular FormulaC29H30ClN5O3
Molecular Weight532.04 g/mol
Exact Mass531.20
IUPAC NameN-[(2S)-1-[(1S,4S)-5-(6-chloro-1H-indole-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)c1cc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C29H30ClN5O3/c1-29(2,3)25(33-26(36)23-10-16-6-4-5-7-21(16)31-23)28(38)35-15-19-13-20(35)14-34(19)27(37)24-11-17-8-9-18(30)12-22(17)32-24/h4-12,19-20,25,31-32H,13-15H2,1-3H3,(H,33,36)/t19-,20-,25+/m0/s1
InChIKeyDMVRKDYHDYXJFO-ZYLNGJIFSA-N
XLogP4.57
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.04
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[(2S)-1-[(1S,4S)-5-(6-chloro-1H-indole-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-(6-chloro-1H-indole-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-(6-chloro-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (CID 44624969) is N-[(2S)-1-[(1S,4S)-5-(6-chloro-1H-indole-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-(6-chloro-1H-indole-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-(6-chloro-1H-indole-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)c1cc2ccc(Cl)cc2[nH]1.
What is the InChIKey of N-[(2S)-1-[(1S,4S)-5-(6-chloro-1H-indole-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 DMVRKDYHDYXJFO-ZYLNGJIFSA-N. The full InChI is InChI=1S/C29H30ClN5O3/c1-29(2,3)25(33-26(36)23-10-16-6-4-5-7-21(16)31-23)28(38)35-15-19-13-20(35)14-34(19)27(37)24-11-17-8-9-18(30)12-22(17)32-24/h4-12,19-20,25,31-32H,13-15H2,1-3H3,(H,33,36)/t19-,20-,25+/m0/s1.
What are the key properties of N-[(2S)-1-[(1S,4S)-5-(6-chloro-1H-indole-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-(6-chloro-1H-indole-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 532.04 g/mol, XLogP of 4.57, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(1S,4S)-5-(6-chloro-1H-indole-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 44624969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).