N-[4-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide

C29H29ClN2O2 — CID 110501965

About N-[4-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide

N-[4-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide (PubChem CID 110501965) has the molecular formula C29H29ClN2O2 and a molecular weight of 473.02 g/mol. Its IUPAC name is N-[4-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
• PubChem CID: 110501965
• Molecular Formula: C29H29ClN2O2
• Molecular Weight: 473.02 g/mol
• Exact Mass: 472.19
• IUPAC Name: N-[4-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
• SMILES: C=CCn1c(C(=O)Nc2ccc(OCc3ccc(Cl)cc3)cc2)c(C)c2cc(C(C)C)ccc21
• InChI: InChI=1S/C29H29ClN2O2/c1-5-16-32-27-15-8-22(19(2)3)17-26(27)20(4)28(32)29(33)31-24-11-13-25(14-12-24)34-18-21-6-9-23(30)10-7-21/h5-15,17,19H,1,16,18H2,2-4H3,(H,31,33)
• InChIKey: ZHEYIXIRVZSARO-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 43.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.02
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide?

The IUPAC name of N-[4-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide (CID 110501965) is N-[4-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide.

What is the SMILES notation for N-[4-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide?

The canonical SMILES for N-[4-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide is C=CCn1c(C(=O)Nc2ccc(OCc3ccc(Cl)cc3)cc2)c(C)c2cc(C(C)C)ccc21.

What is the InChIKey of N-[4-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide?

The InChIKey is ZHEYIXIRVZSARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN2O2/c1-5-16-32-27-15-8-22(19(2)3)17-26(27)20(4)28(32)29(33)31-24-11-13-25(14-12-24)34-18-21-6-9-23(30)10-7-21/h5-15,17,19H,1,16,18H2,2-4H3,(H,31,33).

What are the key properties of N-[4-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide?

N-[4-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide has a molecular weight of 473.02 g/mol, XLogP of 7.74, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide is sourced from PubChem (CID 110501965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).