5-[5-chloro-1-methyl-2-(3-phenylpropyl)indol-3-yl]-3-methyl-5-oxopentanoic acid

C24H26ClNO3 — CID 122588268

IUPAC5-[5-chloro-1-methyl-2-(3-phenylpropyl)indol-3-yl]-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)c1c(CCCc2ccccc2)n(C)c2ccc(Cl)cc12
InChIInChI=1S/C24H26ClNO3/c1-16(14-23(28)29)13-22(27)24-19-15-18(25)11-12-20(19)26(2)21(24)10-6-9-17-7-4-3-5-8-17/h3-5,7-8,11-12,15-16H,6,9-10,13-14H2,1-2H3,(H,28,29)
InChIKeyHBFMKCKQQXJUQO-UHFFFAOYSA-N
MW411.93 g/mol
LogP5.69
Rot. Bonds9

About 5-[5-chloro-1-methyl-2-(3-phenylpropyl)indol-3-yl]-3-methyl-5-oxopentanoic acid

5-[5-chloro-1-methyl-2-(3-phenylpropyl)indol-3-yl]-3-methyl-5-oxopentanoic acid (PubChem CID 122588268) has the molecular formula C24H26ClNO3 and a molecular weight of 411.93 g/mol. Its IUPAC name is 5-[5-chloro-1-methyl-2-(3-phenylpropyl)indol-3-yl]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[5-chloro-1-methyl-2-(3-phenylpropyl)indol-3-yl]-3-methyl-5-oxopentanoic acid
PubChem CID122588268
Molecular FormulaC24H26ClNO3
Molecular Weight411.93 g/mol
Exact Mass411.16
IUPAC Name5-[5-chloro-1-methyl-2-(3-phenylpropyl)indol-3-yl]-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)c1c(CCCc2ccccc2)n(C)c2ccc(Cl)cc12
InChIInChI=1S/C24H26ClNO3/c1-16(14-23(28)29)13-22(27)24-19-15-18(25)11-12-20(19)26(2)21(24)10-6-9-17-7-4-3-5-8-17/h3-5,7-8,11-12,15-16H,6,9-10,13-14H2,1-2H3,(H,28,29)
InChIKeyHBFMKCKQQXJUQO-UHFFFAOYSA-N
XLogP5.69
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.93
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-1-methyl-2-(3-phenylpropyl)indol-3-yl]-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-[5-chloro-1-methyl-2-(3-phenylpropyl)indol-3-yl]-3-methyl-5-oxopentanoic acid (CID 122588268) is 5-[5-chloro-1-methyl-2-(3-phenylpropyl)indol-3-yl]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[5-chloro-1-methyl-2-(3-phenylpropyl)indol-3-yl]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-[5-chloro-1-methyl-2-(3-phenylpropyl)indol-3-yl]-3-methyl-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)c1c(CCCc2ccccc2)n(C)c2ccc(Cl)cc12.
What is the InChIKey of 5-[5-chloro-1-methyl-2-(3-phenylpropyl)indol-3-yl]-3-methyl-5-oxopentanoic acid?
The InChIKey is HBFMKCKQQXJUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO3/c1-16(14-23(28)29)13-22(27)24-19-15-18(25)11-12-20(19)26(2)21(24)10-6-9-17-7-4-3-5-8-17/h3-5,7-8,11-12,15-16H,6,9-10,13-14H2,1-2H3,(H,28,29).
What are the key properties of 5-[5-chloro-1-methyl-2-(3-phenylpropyl)indol-3-yl]-3-methyl-5-oxopentanoic acid?
5-[5-chloro-1-methyl-2-(3-phenylpropyl)indol-3-yl]-3-methyl-5-oxopentanoic acid has a molecular weight of 411.93 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-1-methyl-2-(3-phenylpropyl)indol-3-yl]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 122588268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).