4-[3-[2-(2-acetamidoethyl)-1-benzhydryl-5-chloroindol-3-yl]propyl]benzoic acid

C35H33ClN2O3 — CID 11387477

IUPAC4-[3-[2-(2-acetamidoethyl)-1-benzhydryl-5-chloroindol-3-yl]propyl]benzoic acid
SMILESCC(=O)NCCc1c(CCCc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H33ClN2O3/c1-24(39)37-22-21-33-30(14-8-9-25-15-17-28(18-16-25)35(40)41)31-23-29(36)19-20-32(31)38(33)34(26-10-4-2-5-11-26)27-12-6-3-7-13-27/h2-7,10-13,15-20,23,34H,8-9,14,21-22H2,1H3,(H,37,39)(H,40,41)
InChIKeyUAVZCLXPEVKHFR-UHFFFAOYSA-N
MW565.11 g/mol
LogP7.48
Rot. Bonds11

About 4-[3-[2-(2-acetamidoethyl)-1-benzhydryl-5-chloroindol-3-yl]propyl]benzoic acid

4-[3-[2-(2-acetamidoethyl)-1-benzhydryl-5-chloroindol-3-yl]propyl]benzoic acid (PubChem CID 11387477) has the molecular formula C35H33ClN2O3 and a molecular weight of 565.11 g/mol. Its IUPAC name is 4-[3-[2-(2-acetamidoethyl)-1-benzhydryl-5-chloroindol-3-yl]propyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[2-(2-acetamidoethyl)-1-benzhydryl-5-chloroindol-3-yl]propyl]benzoic acid
PubChem CID11387477
Molecular FormulaC35H33ClN2O3
Molecular Weight565.11 g/mol
Exact Mass564.22
IUPAC Name4-[3-[2-(2-acetamidoethyl)-1-benzhydryl-5-chloroindol-3-yl]propyl]benzoic acid
SMILESCC(=O)NCCc1c(CCCc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H33ClN2O3/c1-24(39)37-22-21-33-30(14-8-9-25-15-17-28(18-16-25)35(40)41)31-23-29(36)19-20-32(31)38(33)34(26-10-4-2-5-11-26)27-12-6-3-7-13-27/h2-7,10-13,15-20,23,34H,8-9,14,21-22H2,1H3,(H,37,39)(H,40,41)
InChIKeyUAVZCLXPEVKHFR-UHFFFAOYSA-N
XLogP7.48
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.11
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(2-acetamidoethyl)-1-benzhydryl-5-chloroindol-3-yl]propyl]benzoic acid?
The IUPAC name of 4-[3-[2-(2-acetamidoethyl)-1-benzhydryl-5-chloroindol-3-yl]propyl]benzoic acid (CID 11387477) is 4-[3-[2-(2-acetamidoethyl)-1-benzhydryl-5-chloroindol-3-yl]propyl]benzoic acid.
What is the SMILES notation for 4-[3-[2-(2-acetamidoethyl)-1-benzhydryl-5-chloroindol-3-yl]propyl]benzoic acid?
The canonical SMILES for 4-[3-[2-(2-acetamidoethyl)-1-benzhydryl-5-chloroindol-3-yl]propyl]benzoic acid is CC(=O)NCCc1c(CCCc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[3-[2-(2-acetamidoethyl)-1-benzhydryl-5-chloroindol-3-yl]propyl]benzoic acid?
The InChIKey is UAVZCLXPEVKHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33ClN2O3/c1-24(39)37-22-21-33-30(14-8-9-25-15-17-28(18-16-25)35(40)41)31-23-29(36)19-20-32(31)38(33)34(26-10-4-2-5-11-26)27-12-6-3-7-13-27/h2-7,10-13,15-20,23,34H,8-9,14,21-22H2,1H3,(H,37,39)(H,40,41).
What are the key properties of 4-[3-[2-(2-acetamidoethyl)-1-benzhydryl-5-chloroindol-3-yl]propyl]benzoic acid?
4-[3-[2-(2-acetamidoethyl)-1-benzhydryl-5-chloroindol-3-yl]propyl]benzoic acid has a molecular weight of 565.11 g/mol, XLogP of 7.48, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(2-acetamidoethyl)-1-benzhydryl-5-chloroindol-3-yl]propyl]benzoic acid is sourced from PubChem (CID 11387477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).