N-[(2R)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-3-(3-methylbutyl)-4-oxophthalazine-1-carboxamide

C30H29ClN4O2 — CID 2116251

About N-[(2R)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-3-(3-methylbutyl)-4-oxophthalazine-1-carboxamide

N-[(2R)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-3-(3-methylbutyl)-4-oxophthalazine-1-carboxamide (PubChem CID 2116251) has the molecular formula C30H29ClN4O2 and a molecular weight of 513.04 g/mol. Its IUPAC name is N-[(2R)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-3-(3-methylbutyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-3-(3-methylbutyl)-4-oxophthalazine-1-carboxamide
• PubChem CID: 2116251
• Molecular Formula: C30H29ClN4O2
• Molecular Weight: 513.04 g/mol
• Exact Mass: 512.20
• IUPAC Name: N-[(2R)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-3-(3-methylbutyl)-4-oxophthalazine-1-carboxamide
• SMILES: CC(C)CCn1nc(C(=O)NC[C@@H](c2ccccc2Cl)c2c[nH]c3ccccc23)c2ccccc2c1=O
• InChI: InChI=1S/C30H29ClN4O2/c1-19(2)15-16-35-30(37)23-12-4-3-11-22(23)28(34-35)29(36)33-18-24(20-9-5-7-13-26(20)31)25-17-32-27-14-8-6-10-21(25)27/h3-14,17,19,24,32H,15-16,18H2,1-2H3,(H,33,36)/t24-/m0/s1
• InChIKey: RKQWBGPISCRDTD-DEOSSOPVSA-N
• XLogP: 6.14
• TPSA: 79.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.04
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-3-(3-methylbutyl)-4-oxophthalazine-1-carboxamide?

The IUPAC name of N-[(2R)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-3-(3-methylbutyl)-4-oxophthalazine-1-carboxamide (CID 2116251) is N-[(2R)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-3-(3-methylbutyl)-4-oxophthalazine-1-carboxamide.

What is the SMILES notation for N-[(2R)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-3-(3-methylbutyl)-4-oxophthalazine-1-carboxamide?

The canonical SMILES for N-[(2R)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-3-(3-methylbutyl)-4-oxophthalazine-1-carboxamide is CC(C)CCn1nc(C(=O)NC[C@@H](c2ccccc2Cl)c2c[nH]c3ccccc23)c2ccccc2c1=O.

What is the InChIKey of N-[(2R)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-3-(3-methylbutyl)-4-oxophthalazine-1-carboxamide?

The InChIKey is RKQWBGPISCRDTD-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H29ClN4O2/c1-19(2)15-16-35-30(37)23-12-4-3-11-22(23)28(34-35)29(36)33-18-24(20-9-5-7-13-26(20)31)25-17-32-27-14-8-6-10-21(25)27/h3-14,17,19,24,32H,15-16,18H2,1-2H3,(H,33,36)/t24-/m0/s1.

What are the key properties of N-[(2R)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-3-(3-methylbutyl)-4-oxophthalazine-1-carboxamide?

N-[(2R)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-3-(3-methylbutyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 513.04 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-3-(3-methylbutyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 2116251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).