N-[(2R,3S)-1-[2-(cyclopropylmethoxy)-5-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-methylphenyl)piperazine-1-carboxamide

C37H46N6O3 — CID 58723764

About N-[(2R,3S)-1-[2-(cyclopropylmethoxy)-5-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-methylphenyl)piperazine-1-carboxamide

N-[(2R,3S)-1-[2-(cyclopropylmethoxy)-5-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-methylphenyl)piperazine-1-carboxamide (PubChem CID 58723764) has the molecular formula C37H46N6O3 and a molecular weight of 622.81 g/mol. Its IUPAC name is N-[(2R,3S)-1-[2-(cyclopropylmethoxy)-5-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-1-[2-(cyclopropylmethoxy)-5-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-methylphenyl)piperazine-1-carboxamide
• PubChem CID: 58723764
• Molecular Formula: C37H46N6O3
• Molecular Weight: 622.81 g/mol
• Exact Mass: 622.36
• IUPAC Name: N-[(2R,3S)-1-[2-(cyclopropylmethoxy)-5-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-methylphenyl)piperazine-1-carboxamide
• SMILES: Cc1ccc(N2CCN(C(=O)N[C@@H](C(=O)Nc3cc(CN(C)C)ccc3OCC3CC3)[C@@H](C)c3c[nH]c4ccccc34)CC2)cc1
• InChI: InChI=1S/C37H46N6O3/c1-25-9-14-29(15-10-25)42-17-19-43(20-18-42)37(45)40-35(26(2)31-22-38-32-8-6-5-7-30(31)32)36(44)39-33-21-28(23-41(3)4)13-16-34(33)46-24-27-11-12-27/h5-10,13-16,21-22,26-27,35,38H,11-12,17-20,23-24H2,1-4H3,(H,39,44)(H,40,45)/t26-,35+/m0/s1
• InChIKey: STJNQZBUBKGMBN-OSPAZUARSA-N
• XLogP: 5.97
• TPSA: 92.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.81
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-[2-(cyclopropylmethoxy)-5-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-methylphenyl)piperazine-1-carboxamide?

The IUPAC name of N-[(2R,3S)-1-[2-(cyclopropylmethoxy)-5-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-methylphenyl)piperazine-1-carboxamide (CID 58723764) is N-[(2R,3S)-1-[2-(cyclopropylmethoxy)-5-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-methylphenyl)piperazine-1-carboxamide.

What is the SMILES notation for N-[(2R,3S)-1-[2-(cyclopropylmethoxy)-5-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-methylphenyl)piperazine-1-carboxamide?

The canonical SMILES for N-[(2R,3S)-1-[2-(cyclopropylmethoxy)-5-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-methylphenyl)piperazine-1-carboxamide is Cc1ccc(N2CCN(C(=O)N[C@@H](C(=O)Nc3cc(CN(C)C)ccc3OCC3CC3)[C@@H](C)c3c[nH]c4ccccc34)CC2)cc1.

What is the InChIKey of N-[(2R,3S)-1-[2-(cyclopropylmethoxy)-5-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-methylphenyl)piperazine-1-carboxamide?

The InChIKey is STJNQZBUBKGMBN-OSPAZUARSA-N. The full InChI is InChI=1S/C37H46N6O3/c1-25-9-14-29(15-10-25)42-17-19-43(20-18-42)37(45)40-35(26(2)31-22-38-32-8-6-5-7-30(31)32)36(44)39-33-21-28(23-41(3)4)13-16-34(33)46-24-27-11-12-27/h5-10,13-16,21-22,26-27,35,38H,11-12,17-20,23-24H2,1-4H3,(H,39,44)(H,40,45)/t26-,35+/m0/s1.

What are the key properties of N-[(2R,3S)-1-[2-(cyclopropylmethoxy)-5-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-methylphenyl)piperazine-1-carboxamide?

N-[(2R,3S)-1-[2-(cyclopropylmethoxy)-5-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-methylphenyl)piperazine-1-carboxamide has a molecular weight of 622.81 g/mol, XLogP of 5.97, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-1-[2-(cyclopropylmethoxy)-5-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 58723764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).