5-(cyclohexen-1-yl)-1-[2-[(2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepan-1-yl]-2-oxoethyl]indole-3-carboxamide

C30H34FN5O3 — CID 135221676

IUPAC5-(cyclohexen-1-yl)-1-[2-[(2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepan-1-yl]-2-oxoethyl]indole-3-carboxamide
SMILESCc1cccc(NC(=O)[C@@H]2CCC(F)CCN2C(=O)Cn2cc(C(N)=O)c3cc(C4=CCCCC4)ccc32)n1
InChIInChI=1S/C30H34FN5O3/c1-19-6-5-9-27(33-19)34-30(39)26-13-11-22(31)14-15-36(26)28(37)18-35-17-24(29(32)38)23-16-21(10-12-25(23)35)20-7-3-2-4-8-20/h5-7,9-10,12,16-17,22,26H,2-4,8,11,13-15,18H2,1H3,(H2,32,38)(H,33,34,39)/t22?,26-/m0/s1
InChIKeyWWCPRESZECOINH-XGCAABAXSA-N
MW531.63 g/mol
LogP4.76
Rot. Bonds6

About 5-(cyclohexen-1-yl)-1-[2-[(2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepan-1-yl]-2-oxoethyl]indole-3-carboxamide

5-(cyclohexen-1-yl)-1-[2-[(2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepan-1-yl]-2-oxoethyl]indole-3-carboxamide (PubChem CID 135221676) has the molecular formula C30H34FN5O3 and a molecular weight of 531.63 g/mol. Its IUPAC name is 5-(cyclohexen-1-yl)-1-[2-[(2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepan-1-yl]-2-oxoethyl]indole-3-carboxamide.

Molecular Properties

Compound Name5-(cyclohexen-1-yl)-1-[2-[(2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepan-1-yl]-2-oxoethyl]indole-3-carboxamide
PubChem CID135221676
Molecular FormulaC30H34FN5O3
Molecular Weight531.63 g/mol
Exact Mass531.26
IUPAC Name5-(cyclohexen-1-yl)-1-[2-[(2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepan-1-yl]-2-oxoethyl]indole-3-carboxamide
SMILESCc1cccc(NC(=O)[C@@H]2CCC(F)CCN2C(=O)Cn2cc(C(N)=O)c3cc(C4=CCCCC4)ccc32)n1
InChIInChI=1S/C30H34FN5O3/c1-19-6-5-9-27(33-19)34-30(39)26-13-11-22(31)14-15-36(26)28(37)18-35-17-24(29(32)38)23-16-21(10-12-25(23)35)20-7-3-2-4-8-20/h5-7,9-10,12,16-17,22,26H,2-4,8,11,13-15,18H2,1H3,(H2,32,38)(H,33,34,39)/t22?,26-/m0/s1
InChIKeyWWCPRESZECOINH-XGCAABAXSA-N
XLogP4.76
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.63
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-(cyclohexen-1-yl)-1-[2-[(2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepan-1-yl]-2-oxoethyl]indole-3-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 5-(cyclohexen-1-yl)-1-[2-[(2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepan-1-yl]-2-oxoethyl]indole-3-carboxamide?
The IUPAC name of 5-(cyclohexen-1-yl)-1-[2-[(2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepan-1-yl]-2-oxoethyl]indole-3-carboxamide (CID 135221676) is 5-(cyclohexen-1-yl)-1-[2-[(2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepan-1-yl]-2-oxoethyl]indole-3-carboxamide.
What is the SMILES notation for 5-(cyclohexen-1-yl)-1-[2-[(2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepan-1-yl]-2-oxoethyl]indole-3-carboxamide?
The canonical SMILES for 5-(cyclohexen-1-yl)-1-[2-[(2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepan-1-yl]-2-oxoethyl]indole-3-carboxamide is Cc1cccc(NC(=O)[C@@H]2CCC(F)CCN2C(=O)Cn2cc(C(N)=O)c3cc(C4=CCCCC4)ccc32)n1.
What is the InChIKey of 5-(cyclohexen-1-yl)-1-[2-[(2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepan-1-yl]-2-oxoethyl]indole-3-carboxamide?
The InChIKey is WWCPRESZECOINH-XGCAABAXSA-N. The full InChI is InChI=1S/C30H34FN5O3/c1-19-6-5-9-27(33-19)34-30(39)26-13-11-22(31)14-15-36(26)28(37)18-35-17-24(29(32)38)23-16-21(10-12-25(23)35)20-7-3-2-4-8-20/h5-7,9-10,12,16-17,22,26H,2-4,8,11,13-15,18H2,1H3,(H2,32,38)(H,33,34,39)/t22?,26-/m0/s1.
What are the key properties of 5-(cyclohexen-1-yl)-1-[2-[(2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepan-1-yl]-2-oxoethyl]indole-3-carboxamide?
5-(cyclohexen-1-yl)-1-[2-[(2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepan-1-yl]-2-oxoethyl]indole-3-carboxamide has a molecular weight of 531.63 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexen-1-yl)-1-[2-[(2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepan-1-yl]-2-oxoethyl]indole-3-carboxamide is sourced from PubChem (CID 135221676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).