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

C29H30ClN5O3 — CID 67072346

IUPAC6-chloro-N-[(2S)-1-[(1S,4S)-5-(indolizine-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)c1cc2ccc(Cl)cc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1cc2ccccn2c1
InChIInChI=1S/C29H30ClN5O3/c1-29(2,3)25(32-26(36)24-11-17-7-8-19(30)12-23(17)31-24)28(38)35-16-21-13-22(35)15-34(21)27(37)18-10-20-6-4-5-9-33(20)14-18/h4-12,14,21-22,25,31H,13,15-16H2,1-3H3,(H,32,36)/t21-,22-,25+/m0/s1
InChIKeyOBBBBVRMOFEOHO-WRALFONMSA-N
MW532.04 g/mol
LogP4.34
Rot. Bonds4

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

6-chloro-N-[(2S)-1-[(1S,4S)-5-(indolizine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (PubChem CID 67072346) has the molecular formula C29H30ClN5O3 and a molecular weight of 532.04 g/mol. Its IUPAC name is 6-chloro-N-[(2S)-1-[(1S,4S)-5-(indolizine-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 Name6-chloro-N-[(2S)-1-[(1S,4S)-5-(indolizine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
PubChem CID67072346
Molecular FormulaC29H30ClN5O3
Molecular Weight532.04 g/mol
Exact Mass531.20
IUPAC Name6-chloro-N-[(2S)-1-[(1S,4S)-5-(indolizine-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)c1cc2ccc(Cl)cc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1cc2ccccn2c1
InChIInChI=1S/C29H30ClN5O3/c1-29(2,3)25(32-26(36)24-11-17-7-8-19(30)12-23(17)31-24)28(38)35-16-21-13-22(35)15-34(21)27(37)18-10-20-6-4-5-9-33(20)14-18/h4-12,14,21-22,25,31H,13,15-16H2,1-3H3,(H,32,36)/t21-,22-,25+/m0/s1
InChIKeyOBBBBVRMOFEOHO-WRALFONMSA-N
XLogP4.34
TPSA89.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.04
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-chloro-N-[(2S)-1-[(1S,4S)-5-(indolizine-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 6-chloro-N-[(2S)-1-[(1S,4S)-5-(indolizine-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 6-chloro-N-[(2S)-1-[(1S,4S)-5-(indolizine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (CID 67072346) is 6-chloro-N-[(2S)-1-[(1S,4S)-5-(indolizine-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 6-chloro-N-[(2S)-1-[(1S,4S)-5-(indolizine-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 6-chloro-N-[(2S)-1-[(1S,4S)-5-(indolizine-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)c1cc2ccc(Cl)cc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1cc2ccccn2c1.
What is the InChIKey of 6-chloro-N-[(2S)-1-[(1S,4S)-5-(indolizine-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 OBBBBVRMOFEOHO-WRALFONMSA-N. The full InChI is InChI=1S/C29H30ClN5O3/c1-29(2,3)25(32-26(36)24-11-17-7-8-19(30)12-23(17)31-24)28(38)35-16-21-13-22(35)15-34(21)27(37)18-10-20-6-4-5-9-33(20)14-18/h4-12,14,21-22,25,31H,13,15-16H2,1-3H3,(H,32,36)/t21-,22-,25+/m0/s1.
What are the key properties of 6-chloro-N-[(2S)-1-[(1S,4S)-5-(indolizine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
6-chloro-N-[(2S)-1-[(1S,4S)-5-(indolizine-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 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(2S)-1-[(1S,4S)-5-(indolizine-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 67072346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).