7-chloro-5-(4-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-1-[(4-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one

C32H26ClN3O2 — CID 136785776

About 7-chloro-5-(4-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-1-[(4-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one

7-chloro-5-(4-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-1-[(4-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one (PubChem CID 136785776) has the molecular formula C32H26ClN3O2 and a molecular weight of 520.03 g/mol. Its IUPAC name is 7-chloro-5-(4-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-1-[(4-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 7-chloro-5-(4-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-1-[(4-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
• PubChem CID: 136785776
• Molecular Formula: C32H26ClN3O2
• Molecular Weight: 520.03 g/mol
• Exact Mass: 519.17
• IUPAC Name: 7-chloro-5-(4-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-1-[(4-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
• SMILES: Cc1ccc(CN2C(=O)C(Cc3c[nH]c4ccccc34)N=C(c3ccc(O)cc3)c3cc(Cl)ccc32)cc1
• InChI: InChI=1S/C32H26ClN3O2/c1-20-6-8-21(9-7-20)19-36-30-15-12-24(33)17-27(30)31(22-10-13-25(37)14-11-22)35-29(32(36)38)16-23-18-34-28-5-3-2-4-26(23)28/h2-15,17-18,29,34,37H,16,19H2,1H3
• InChIKey: LUWCIAIHIDPWOR-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 68.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.03
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(4-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-1-[(4-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one?

The IUPAC name of 7-chloro-5-(4-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-1-[(4-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one (CID 136785776) is 7-chloro-5-(4-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-1-[(4-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one.

What is the SMILES notation for 7-chloro-5-(4-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-1-[(4-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one?

The canonical SMILES for 7-chloro-5-(4-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-1-[(4-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one is Cc1ccc(CN2C(=O)C(Cc3c[nH]c4ccccc34)N=C(c3ccc(O)cc3)c3cc(Cl)ccc32)cc1.

What is the InChIKey of 7-chloro-5-(4-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-1-[(4-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one?

The InChIKey is LUWCIAIHIDPWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClN3O2/c1-20-6-8-21(9-7-20)19-36-30-15-12-24(33)17-27(30)31(22-10-13-25(37)14-11-22)35-29(32(36)38)16-23-18-34-28-5-3-2-4-26(23)28/h2-15,17-18,29,34,37H,16,19H2,1H3.

What are the key properties of 7-chloro-5-(4-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-1-[(4-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one?

7-chloro-5-(4-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-1-[(4-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one has a molecular weight of 520.03 g/mol, XLogP of 6.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-5-(4-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-1-[(4-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 136785776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).