4-fluoro-N-[6-[[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide

About 4-fluoro-N-[6-[[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide

4-fluoro-N-[6-[[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide (PubChem CID 161253890) has the molecular formula C33H43FN4O3 and a molecular weight of 562.73 g/mol. Its IUPAC name is 4-fluoro-N-[6-[[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide.

Molecular Properties

Compound Name	4-fluoro-N-[6-[[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide
PubChem CID	161253890
Molecular Formula	C33H43FN4O3
Molecular Weight	562.73 g/mol
Exact Mass	562.33
IUPAC Name	4-fluoro-N-[6-[[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide
SMILES	CC(C)NC(=O)C1CCC(N2/C(=N/C(=O)c3ccc(F)cc3)Cc3ccc(CN4CCC[C@H]4C(C)(C)O)cc32)CC1
InChI	InChI=1S/C33H43FN4O3/c1-21(2)35-31(39)24-11-15-27(16-12-24)38-28-18-22(20-37-17-5-6-29(37)33(3,4)41)7-8-25(28)19-30(38)36-32(40)23-9-13-26(34)14-10-23/h7-10,13-14,18,21,24,27,29,41H,5-6,11-12,15-17,19-20H2,1-4H3,(H,35,39)/b36-30+/t24?,27?,29-/m0/s1
InChIKey	VBQDOQCLFFSAEW-LKNKDTBXSA-N
XLogP	5.25
TPSA	85.24 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.73
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[6-[[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide?

The IUPAC name of 4-fluoro-N-[6-[[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide (CID 161253890) is 4-fluoro-N-[6-[[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide.

What is the SMILES notation for 4-fluoro-N-[6-[[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide?

The canonical SMILES for 4-fluoro-N-[6-[[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide is CC(C)NC(=O)C1CCC(N2/C(=N/C(=O)c3ccc(F)cc3)Cc3ccc(CN4CCC[C@H]4C(C)(C)O)cc32)CC1.

What is the InChIKey of 4-fluoro-N-[6-[[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide?

The InChIKey is VBQDOQCLFFSAEW-LKNKDTBXSA-N. The full InChI is InChI=1S/C33H43FN4O3/c1-21(2)35-31(39)24-11-15-27(16-12-24)38-28-18-22(20-37-17-5-6-29(37)33(3,4)41)7-8-25(28)19-30(38)36-32(40)23-9-13-26(34)14-10-23/h7-10,13-14,18,21,24,27,29,41H,5-6,11-12,15-17,19-20H2,1-4H3,(H,35,39)/b36-30+/t24?,27?,29-/m0/s1.

What are the key properties of 4-fluoro-N-[6-[[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide?

4-fluoro-N-[6-[[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide has a molecular weight of 562.73 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[6-[[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide is sourced from PubChem (CID 161253890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).