N-(2,4-dimethoxyphenyl)-1-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]cyclohexane-1-carboxamide

C38H44FN3O4 — CID 98203243

About N-(2,4-dimethoxyphenyl)-1-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]cyclohexane-1-carboxamide

N-(2,4-dimethoxyphenyl)-1-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]cyclohexane-1-carboxamide (PubChem CID 98203243) has the molecular formula C38H44FN3O4 and a molecular weight of 625.79 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-1-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-(2,4-dimethoxyphenyl)-1-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]cyclohexane-1-carboxamide
• PubChem CID: 98203243
• Molecular Formula: C38H44FN3O4
• Molecular Weight: 625.79 g/mol
• Exact Mass: 625.33
• IUPAC Name: N-(2,4-dimethoxyphenyl)-1-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]cyclohexane-1-carboxamide
• SMILES: COc1ccc(NC(=O)C2(N(Cc3ccccc3F)C(=O)C[C@@H]3[C@@H](c4c(C)[nH]c5ccccc45)C3(C)C)CCCCC2)c(OC)c1
• InChI: InChI=1S/C38H44FN3O4/c1-24-34(27-14-8-10-16-30(27)40-24)35-28(37(35,2)3)22-33(43)42(23-25-13-7-9-15-29(25)39)38(19-11-6-12-20-38)36(44)41-31-18-17-26(45-4)21-32(31)46-5/h7-10,13-18,21,28,35,40H,6,11-12,19-20,22-23H2,1-5H3,(H,41,44)/t28-,35+/m1/s1
• InChIKey: AIWUDCVZUPLQEK-CVYDZTKKSA-N
• XLogP: 8.13
• TPSA: 83.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.79
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-1-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]cyclohexane-1-carboxamide?

The IUPAC name of N-(2,4-dimethoxyphenyl)-1-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]cyclohexane-1-carboxamide (CID 98203243) is N-(2,4-dimethoxyphenyl)-1-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]cyclohexane-1-carboxamide.

What is the SMILES notation for N-(2,4-dimethoxyphenyl)-1-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]cyclohexane-1-carboxamide?

The canonical SMILES for N-(2,4-dimethoxyphenyl)-1-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]cyclohexane-1-carboxamide is COc1ccc(NC(=O)C2(N(Cc3ccccc3F)C(=O)C[C@@H]3[C@@H](c4c(C)[nH]c5ccccc45)C3(C)C)CCCCC2)c(OC)c1.

What is the InChIKey of N-(2,4-dimethoxyphenyl)-1-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]cyclohexane-1-carboxamide?

The InChIKey is AIWUDCVZUPLQEK-CVYDZTKKSA-N. The full InChI is InChI=1S/C38H44FN3O4/c1-24-34(27-14-8-10-16-30(27)40-24)35-28(37(35,2)3)22-33(43)42(23-25-13-7-9-15-29(25)39)38(19-11-6-12-20-38)36(44)41-31-18-17-26(45-4)21-32(31)46-5/h7-10,13-18,21,28,35,40H,6,11-12,19-20,22-23H2,1-5H3,(H,41,44)/t28-,35+/m1/s1.

What are the key properties of N-(2,4-dimethoxyphenyl)-1-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]cyclohexane-1-carboxamide?

N-(2,4-dimethoxyphenyl)-1-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]cyclohexane-1-carboxamide has a molecular weight of 625.79 g/mol, XLogP of 8.13, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dimethoxyphenyl)-1-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 98203243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).