3-benzhydryl-5-chloro-1-(2-morpholin-4-ylethyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]indole-2-carboxamide

C35H39ClN4O3 — CID 25073570

IUPAC3-benzhydryl-5-chloro-1-(2-morpholin-4-ylethyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]indole-2-carboxamide
SMILESO=C(NCCCN1CCCC1=O)c1c(C(c2ccccc2)c2ccccc2)c2cc(Cl)ccc2n1CCN1CCOCC1
InChIInChI=1S/C35H39ClN4O3/c36-28-14-15-30-29(25-28)33(32(26-9-3-1-4-10-26)27-11-5-2-6-12-27)34(40(30)20-19-38-21-23-43-24-22-38)35(42)37-16-8-18-39-17-7-13-31(39)41/h1-6,9-12,14-15,25,32H,7-8,13,16-24H2,(H,37,42)
InChIKeyIIYXQSTUKUIOLH-UHFFFAOYSA-N
MW599.18 g/mol
LogP5.55
Rot. Bonds11

About 3-benzhydryl-5-chloro-1-(2-morpholin-4-ylethyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]indole-2-carboxamide

3-benzhydryl-5-chloro-1-(2-morpholin-4-ylethyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]indole-2-carboxamide (PubChem CID 25073570) has the molecular formula C35H39ClN4O3 and a molecular weight of 599.18 g/mol. Its IUPAC name is 3-benzhydryl-5-chloro-1-(2-morpholin-4-ylethyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]indole-2-carboxamide.

Molecular Properties

Compound Name3-benzhydryl-5-chloro-1-(2-morpholin-4-ylethyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]indole-2-carboxamide
PubChem CID25073570
Molecular FormulaC35H39ClN4O3
Molecular Weight599.18 g/mol
Exact Mass598.27
IUPAC Name3-benzhydryl-5-chloro-1-(2-morpholin-4-ylethyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]indole-2-carboxamide
SMILESO=C(NCCCN1CCCC1=O)c1c(C(c2ccccc2)c2ccccc2)c2cc(Cl)ccc2n1CCN1CCOCC1
InChIInChI=1S/C35H39ClN4O3/c36-28-14-15-30-29(25-28)33(32(26-9-3-1-4-10-26)27-11-5-2-6-12-27)34(40(30)20-19-38-21-23-43-24-22-38)35(42)37-16-8-18-39-17-7-13-31(39)41/h1-6,9-12,14-15,25,32H,7-8,13,16-24H2,(H,37,42)
InChIKeyIIYXQSTUKUIOLH-UHFFFAOYSA-N
XLogP5.55
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.18
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzhydryl-5-chloro-1-(2-morpholin-4-ylethyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]indole-2-carboxamide?
The IUPAC name of 3-benzhydryl-5-chloro-1-(2-morpholin-4-ylethyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]indole-2-carboxamide (CID 25073570) is 3-benzhydryl-5-chloro-1-(2-morpholin-4-ylethyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]indole-2-carboxamide.
What is the SMILES notation for 3-benzhydryl-5-chloro-1-(2-morpholin-4-ylethyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]indole-2-carboxamide?
The canonical SMILES for 3-benzhydryl-5-chloro-1-(2-morpholin-4-ylethyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]indole-2-carboxamide is O=C(NCCCN1CCCC1=O)c1c(C(c2ccccc2)c2ccccc2)c2cc(Cl)ccc2n1CCN1CCOCC1.
What is the InChIKey of 3-benzhydryl-5-chloro-1-(2-morpholin-4-ylethyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]indole-2-carboxamide?
The InChIKey is IIYXQSTUKUIOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39ClN4O3/c36-28-14-15-30-29(25-28)33(32(26-9-3-1-4-10-26)27-11-5-2-6-12-27)34(40(30)20-19-38-21-23-43-24-22-38)35(42)37-16-8-18-39-17-7-13-31(39)41/h1-6,9-12,14-15,25,32H,7-8,13,16-24H2,(H,37,42).
What are the key properties of 3-benzhydryl-5-chloro-1-(2-morpholin-4-ylethyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]indole-2-carboxamide?
3-benzhydryl-5-chloro-1-(2-morpholin-4-ylethyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]indole-2-carboxamide has a molecular weight of 599.18 g/mol, XLogP of 5.55, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryl-5-chloro-1-(2-morpholin-4-ylethyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]indole-2-carboxamide is sourced from PubChem (CID 25073570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).