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

C32H41FN4O3 — CID 146959510

IUPAC4-fluoro-N-[6-[[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide
SMILESCC(C)NC(=O)C1CCC(N2/C(=N/C(=O)c3ccc(F)cc3)Cc3ccc(CN4CC(C(C)(C)O)C4)cc32)CC1
InChIInChI=1S/C32H41FN4O3/c1-20(2)34-30(38)23-9-13-27(14-10-23)37-28-15-21(17-36-18-25(19-36)32(3,4)40)5-6-24(28)16-29(37)35-31(39)22-7-11-26(33)12-8-22/h5-8,11-12,15,20,23,25,27,40H,9-10,13-14,16-19H2,1-4H3,(H,34,38)/b35-29+
InChIKeyAKHPKUOMLLDBGW-OZMGXUMRSA-N
MW548.70 g/mol
LogP4.71
Rot. Bonds7

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

4-fluoro-N-[6-[[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide (PubChem CID 146959510) has the molecular formula C32H41FN4O3 and a molecular weight of 548.70 g/mol. Its IUPAC name is 4-fluoro-N-[6-[[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[6-[[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide
PubChem CID146959510
Molecular FormulaC32H41FN4O3
Molecular Weight548.70 g/mol
Exact Mass548.32
IUPAC Name4-fluoro-N-[6-[[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide
SMILESCC(C)NC(=O)C1CCC(N2/C(=N/C(=O)c3ccc(F)cc3)Cc3ccc(CN4CC(C(C)(C)O)C4)cc32)CC1
InChIInChI=1S/C32H41FN4O3/c1-20(2)34-30(38)23-9-13-27(14-10-23)37-28-15-21(17-36-18-25(19-36)32(3,4)40)5-6-24(28)16-29(37)35-31(39)22-7-11-26(33)12-8-22/h5-8,11-12,15,20,23,25,27,40H,9-10,13-14,16-19H2,1-4H3,(H,34,38)/b35-29+
InChIKeyAKHPKUOMLLDBGW-OZMGXUMRSA-N
XLogP4.71
TPSA85.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.70
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[6-[[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide?
The IUPAC name of 4-fluoro-N-[6-[[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide (CID 146959510) is 4-fluoro-N-[6-[[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide.
What is the SMILES notation for 4-fluoro-N-[6-[[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide?
The canonical SMILES for 4-fluoro-N-[6-[[3-(2-hydroxypropan-2-yl)azetidin-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(CN4CC(C(C)(C)O)C4)cc32)CC1.
What is the InChIKey of 4-fluoro-N-[6-[[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide?
The InChIKey is AKHPKUOMLLDBGW-OZMGXUMRSA-N. The full InChI is InChI=1S/C32H41FN4O3/c1-20(2)34-30(38)23-9-13-27(14-10-23)37-28-15-21(17-36-18-25(19-36)32(3,4)40)5-6-24(28)16-29(37)35-31(39)22-7-11-26(33)12-8-22/h5-8,11-12,15,20,23,25,27,40H,9-10,13-14,16-19H2,1-4H3,(H,34,38)/b35-29+.
What are the key properties of 4-fluoro-N-[6-[[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide?
4-fluoro-N-[6-[[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide has a molecular weight of 548.70 g/mol, XLogP of 4.71, 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-[[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide is sourced from PubChem (CID 146959510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).