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

C37H44N4O3 — CID 25073262

IUPAC3-benzhydryl-1-(1-morpholin-4-ylbutyl)-5-[3-(2-oxopyrrolidin-1-yl)propyl]indole-2-carboxamide
SMILESCCCC(N1CCOCC1)n1c(C(N)=O)c(C(c2ccccc2)c2ccccc2)c2cc(CCCN3CCCC3=O)ccc21
InChIInChI=1S/C37H44N4O3/c1-2-11-32(39-22-24-44-25-23-39)41-31-19-18-27(12-9-20-40-21-10-17-33(40)42)26-30(31)35(36(41)37(38)43)34(28-13-5-3-6-14-28)29-15-7-4-8-16-29/h3-8,13-16,18-19,26,32,34H,2,9-12,17,20-25H2,1H3,(H2,38,43)
InChIKeyYPHVDVHDRDEXPY-UHFFFAOYSA-N
MW592.78 g/mol
LogP6.11
Rot. Bonds12

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

3-benzhydryl-1-(1-morpholin-4-ylbutyl)-5-[3-(2-oxopyrrolidin-1-yl)propyl]indole-2-carboxamide (PubChem CID 25073262) has the molecular formula C37H44N4O3 and a molecular weight of 592.78 g/mol. Its IUPAC name is 3-benzhydryl-1-(1-morpholin-4-ylbutyl)-5-[3-(2-oxopyrrolidin-1-yl)propyl]indole-2-carboxamide.

Molecular Properties

Compound Name3-benzhydryl-1-(1-morpholin-4-ylbutyl)-5-[3-(2-oxopyrrolidin-1-yl)propyl]indole-2-carboxamide
PubChem CID25073262
Molecular FormulaC37H44N4O3
Molecular Weight592.78 g/mol
Exact Mass592.34
IUPAC Name3-benzhydryl-1-(1-morpholin-4-ylbutyl)-5-[3-(2-oxopyrrolidin-1-yl)propyl]indole-2-carboxamide
SMILESCCCC(N1CCOCC1)n1c(C(N)=O)c(C(c2ccccc2)c2ccccc2)c2cc(CCCN3CCCC3=O)ccc21
InChIInChI=1S/C37H44N4O3/c1-2-11-32(39-22-24-44-25-23-39)41-31-19-18-27(12-9-20-40-21-10-17-33(40)42)26-30(31)35(36(41)37(38)43)34(28-13-5-3-6-14-28)29-15-7-4-8-16-29/h3-8,13-16,18-19,26,32,34H,2,9-12,17,20-25H2,1H3,(H2,38,43)
InChIKeyYPHVDVHDRDEXPY-UHFFFAOYSA-N
XLogP6.11
TPSA80.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.78
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzhydryl-1-(1-morpholin-4-ylbutyl)-5-[3-(2-oxopyrrolidin-1-yl)propyl]indole-2-carboxamide?
The IUPAC name of 3-benzhydryl-1-(1-morpholin-4-ylbutyl)-5-[3-(2-oxopyrrolidin-1-yl)propyl]indole-2-carboxamide (CID 25073262) is 3-benzhydryl-1-(1-morpholin-4-ylbutyl)-5-[3-(2-oxopyrrolidin-1-yl)propyl]indole-2-carboxamide.
What is the SMILES notation for 3-benzhydryl-1-(1-morpholin-4-ylbutyl)-5-[3-(2-oxopyrrolidin-1-yl)propyl]indole-2-carboxamide?
The canonical SMILES for 3-benzhydryl-1-(1-morpholin-4-ylbutyl)-5-[3-(2-oxopyrrolidin-1-yl)propyl]indole-2-carboxamide is CCCC(N1CCOCC1)n1c(C(N)=O)c(C(c2ccccc2)c2ccccc2)c2cc(CCCN3CCCC3=O)ccc21.
What is the InChIKey of 3-benzhydryl-1-(1-morpholin-4-ylbutyl)-5-[3-(2-oxopyrrolidin-1-yl)propyl]indole-2-carboxamide?
The InChIKey is YPHVDVHDRDEXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N4O3/c1-2-11-32(39-22-24-44-25-23-39)41-31-19-18-27(12-9-20-40-21-10-17-33(40)42)26-30(31)35(36(41)37(38)43)34(28-13-5-3-6-14-28)29-15-7-4-8-16-29/h3-8,13-16,18-19,26,32,34H,2,9-12,17,20-25H2,1H3,(H2,38,43).
What are the key properties of 3-benzhydryl-1-(1-morpholin-4-ylbutyl)-5-[3-(2-oxopyrrolidin-1-yl)propyl]indole-2-carboxamide?
3-benzhydryl-1-(1-morpholin-4-ylbutyl)-5-[3-(2-oxopyrrolidin-1-yl)propyl]indole-2-carboxamide has a molecular weight of 592.78 g/mol, XLogP of 6.11, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryl-1-(1-morpholin-4-ylbutyl)-5-[3-(2-oxopyrrolidin-1-yl)propyl]indole-2-carboxamide is sourced from PubChem (CID 25073262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).