4-[3-[[1-amino-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-(1,1-difluoroprop-2-enoxy)phenyl]-2-chloro-N-cyclopropylbenzamide

C31H29ClF2N4O3 — CID 162554169

About 4-[3-[[1-amino-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-(1,1-difluoroprop-2-enoxy)phenyl]-2-chloro-N-cyclopropylbenzamide

4-[3-[[1-amino-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-(1,1-difluoroprop-2-enoxy)phenyl]-2-chloro-N-cyclopropylbenzamide (PubChem CID 162554169) has the molecular formula C31H29ClF2N4O3 and a molecular weight of 579.05 g/mol. Its IUPAC name is 4-[3-[[1-amino-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-(1,1-difluoroprop-2-enoxy)phenyl]-2-chloro-N-cyclopropylbenzamide.

Molecular Properties

• Compound Name: 4-[3-[[1-amino-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-(1,1-difluoroprop-2-enoxy)phenyl]-2-chloro-N-cyclopropylbenzamide
• PubChem CID: 162554169
• Molecular Formula: C31H29ClF2N4O3
• Molecular Weight: 579.05 g/mol
• Exact Mass: 578.19
• IUPAC Name: 4-[3-[[1-amino-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-(1,1-difluoroprop-2-enoxy)phenyl]-2-chloro-N-cyclopropylbenzamide
• SMILES: C=CC(F)(F)Oc1ccc(-c2ccc(C(=O)NC3CC3)c(Cl)c2)cc1C(=O)NC(CN)Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C31H29ClF2N4O3/c1-2-31(33,34)41-28-12-8-18(19-7-11-24(26(32)15-19)29(39)37-21-9-10-21)14-25(28)30(40)38-22(16-35)13-20-17-36-27-6-4-3-5-23(20)27/h2-8,11-12,14-15,17,21-22,36H,1,9-10,13,16,35H2,(H,37,39)(H,38,40)
• InChIKey: FDEHVJBEHGCJFL-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 109.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.05
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[1-amino-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-(1,1-difluoroprop-2-enoxy)phenyl]-2-chloro-N-cyclopropylbenzamide?

The IUPAC name of 4-[3-[[1-amino-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-(1,1-difluoroprop-2-enoxy)phenyl]-2-chloro-N-cyclopropylbenzamide (CID 162554169) is 4-[3-[[1-amino-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-(1,1-difluoroprop-2-enoxy)phenyl]-2-chloro-N-cyclopropylbenzamide.

What is the SMILES notation for 4-[3-[[1-amino-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-(1,1-difluoroprop-2-enoxy)phenyl]-2-chloro-N-cyclopropylbenzamide?

The canonical SMILES for 4-[3-[[1-amino-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-(1,1-difluoroprop-2-enoxy)phenyl]-2-chloro-N-cyclopropylbenzamide is C=CC(F)(F)Oc1ccc(-c2ccc(C(=O)NC3CC3)c(Cl)c2)cc1C(=O)NC(CN)Cc1c[nH]c2ccccc12.

What is the InChIKey of 4-[3-[[1-amino-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-(1,1-difluoroprop-2-enoxy)phenyl]-2-chloro-N-cyclopropylbenzamide?

The InChIKey is FDEHVJBEHGCJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClF2N4O3/c1-2-31(33,34)41-28-12-8-18(19-7-11-24(26(32)15-19)29(39)37-21-9-10-21)14-25(28)30(40)38-22(16-35)13-20-17-36-27-6-4-3-5-23(20)27/h2-8,11-12,14-15,17,21-22,36H,1,9-10,13,16,35H2,(H,37,39)(H,38,40).

What are the key properties of 4-[3-[[1-amino-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-(1,1-difluoroprop-2-enoxy)phenyl]-2-chloro-N-cyclopropylbenzamide?

4-[3-[[1-amino-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-(1,1-difluoroprop-2-enoxy)phenyl]-2-chloro-N-cyclopropylbenzamide has a molecular weight of 579.05 g/mol, XLogP of 5.84, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[1-amino-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-(1,1-difluoroprop-2-enoxy)phenyl]-2-chloro-N-cyclopropylbenzamide is sourced from PubChem (CID 162554169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).