4-(2-chlorophenyl)-N-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide

C32H37ClN6O2 — CID 58724054

About 4-(2-chlorophenyl)-N-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide

4-(2-chlorophenyl)-N-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide (PubChem CID 58724054) has the molecular formula C32H37ClN6O2 and a molecular weight of 573.14 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-N-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-(2-chlorophenyl)-N-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide
• PubChem CID: 58724054
• Molecular Formula: C32H37ClN6O2
• Molecular Weight: 573.14 g/mol
• Exact Mass: 572.27
• IUPAC Name: 4-(2-chlorophenyl)-N-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide
• SMILES: C[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCN(c2ccccc2Cl)CC1)C(=O)Nc1cccc(CN(C)C)c1
• InChI: InChI=1S/C32H37ClN6O2/c1-22(26-20-34-28-13-6-4-11-25(26)28)30(31(40)35-24-10-8-9-23(19-24)21-37(2)3)36-32(41)39-17-15-38(16-18-39)29-14-7-5-12-27(29)33/h4-14,19-20,22,30,34H,15-18,21H2,1-3H3,(H,35,40)(H,36,41)/t22-,30+/m0/s1
• InChIKey: YMASCOILUOBYAJ-SMSORMJASA-N
• XLogP: 5.53
• TPSA: 83.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.14
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-N-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide?

The IUPAC name of 4-(2-chlorophenyl)-N-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide (CID 58724054) is 4-(2-chlorophenyl)-N-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide.

What is the SMILES notation for 4-(2-chlorophenyl)-N-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide?

The canonical SMILES for 4-(2-chlorophenyl)-N-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide is C[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCN(c2ccccc2Cl)CC1)C(=O)Nc1cccc(CN(C)C)c1.

What is the InChIKey of 4-(2-chlorophenyl)-N-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide?

The InChIKey is YMASCOILUOBYAJ-SMSORMJASA-N. The full InChI is InChI=1S/C32H37ClN6O2/c1-22(26-20-34-28-13-6-4-11-25(26)28)30(31(40)35-24-10-8-9-23(19-24)21-37(2)3)36-32(41)39-17-15-38(16-18-39)29-14-7-5-12-27(29)33/h4-14,19-20,22,30,34H,15-18,21H2,1-3H3,(H,35,40)(H,36,41)/t22-,30+/m0/s1.

What are the key properties of 4-(2-chlorophenyl)-N-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide?

4-(2-chlorophenyl)-N-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide has a molecular weight of 573.14 g/mol, XLogP of 5.53, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chlorophenyl)-N-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 58724054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).