N-[1-[(2-chlorophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxy-1-(4-hydroxy-2-oxobicyclo[2.2.2]octane-1-carbonyl)pyrrolidine-2-carboxamide

C33H37ClN4O6 — CID 20656265

About N-[1-[(2-chlorophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxy-1-(4-hydroxy-2-oxobicyclo[2.2.2]octane-1-carbonyl)pyrrolidine-2-carboxamide

N-[1-[(2-chlorophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxy-1-(4-hydroxy-2-oxobicyclo[2.2.2]octane-1-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 20656265) has the molecular formula C33H37ClN4O6 and a molecular weight of 621.13 g/mol. Its IUPAC name is N-[1-[(2-chlorophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxy-1-(4-hydroxy-2-oxobicyclo[2.2.2]octane-1-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2-chlorophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxy-1-(4-hydroxy-2-oxobicyclo[2.2.2]octane-1-carbonyl)pyrrolidine-2-carboxamide
• PubChem CID: 20656265
• Molecular Formula: C33H37ClN4O6
• Molecular Weight: 621.13 g/mol
• Exact Mass: 620.24
• IUPAC Name: N-[1-[(2-chlorophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxy-1-(4-hydroxy-2-oxobicyclo[2.2.2]octane-1-carbonyl)pyrrolidine-2-carboxamide
• SMILES: CN(Cc1ccccc1Cl)C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CC(O)CN1C(=O)C12CCC(O)(CC1)CC2=O
• InChI: InChI=1S/C33H37ClN4O6/c1-37(18-20-6-2-4-8-24(20)34)30(42)26(14-21-17-35-25-9-5-3-7-23(21)25)36-29(41)27-15-22(39)19-38(27)31(43)33-12-10-32(44,11-13-33)16-28(33)40/h2-9,17,22,26-27,35,39,44H,10-16,18-19H2,1H3,(H,36,41)
• InChIKey: NVIHETCARTUUKH-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 143.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.13
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chlorophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxy-1-(4-hydroxy-2-oxobicyclo[2.2.2]octane-1-carbonyl)pyrrolidine-2-carboxamide?

The IUPAC name of N-[1-[(2-chlorophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxy-1-(4-hydroxy-2-oxobicyclo[2.2.2]octane-1-carbonyl)pyrrolidine-2-carboxamide (CID 20656265) is N-[1-[(2-chlorophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxy-1-(4-hydroxy-2-oxobicyclo[2.2.2]octane-1-carbonyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[1-[(2-chlorophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxy-1-(4-hydroxy-2-oxobicyclo[2.2.2]octane-1-carbonyl)pyrrolidine-2-carboxamide?

The canonical SMILES for N-[1-[(2-chlorophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxy-1-(4-hydroxy-2-oxobicyclo[2.2.2]octane-1-carbonyl)pyrrolidine-2-carboxamide is CN(Cc1ccccc1Cl)C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CC(O)CN1C(=O)C12CCC(O)(CC1)CC2=O.

What is the InChIKey of N-[1-[(2-chlorophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxy-1-(4-hydroxy-2-oxobicyclo[2.2.2]octane-1-carbonyl)pyrrolidine-2-carboxamide?

The InChIKey is NVIHETCARTUUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClN4O6/c1-37(18-20-6-2-4-8-24(20)34)30(42)26(14-21-17-35-25-9-5-3-7-23(21)25)36-29(41)27-15-22(39)19-38(27)31(43)33-12-10-32(44,11-13-33)16-28(33)40/h2-9,17,22,26-27,35,39,44H,10-16,18-19H2,1H3,(H,36,41).

What are the key properties of N-[1-[(2-chlorophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxy-1-(4-hydroxy-2-oxobicyclo[2.2.2]octane-1-carbonyl)pyrrolidine-2-carboxamide?

N-[1-[(2-chlorophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxy-1-(4-hydroxy-2-oxobicyclo[2.2.2]octane-1-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 621.13 g/mol, XLogP of 2.73, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2-chlorophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxy-1-(4-hydroxy-2-oxobicyclo[2.2.2]octane-1-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 20656265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).