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

C26H30ClNO3 — CID 122588209

IUPAC5-[5-chloro-1-methyl-2-(5-phenylpentyl)indol-3-yl]-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)c1c(CCCCCc2ccccc2)n(C)c2ccc(Cl)cc12
InChIInChI=1S/C26H30ClNO3/c1-18(16-25(30)31)15-24(29)26-21-17-20(27)13-14-22(21)28(2)23(26)12-8-4-7-11-19-9-5-3-6-10-19/h3,5-6,9-10,13-14,17-18H,4,7-8,11-12,15-16H2,1-2H3,(H,30,31)
InChIKeyDQZDQZGVPBZDGI-UHFFFAOYSA-N
MW439.98 g/mol
LogP6.47
Rot. Bonds11

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

5-[5-chloro-1-methyl-2-(5-phenylpentyl)indol-3-yl]-3-methyl-5-oxopentanoic acid (PubChem CID 122588209) has the molecular formula C26H30ClNO3 and a molecular weight of 439.98 g/mol. Its IUPAC name is 5-[5-chloro-1-methyl-2-(5-phenylpentyl)indol-3-yl]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[5-chloro-1-methyl-2-(5-phenylpentyl)indol-3-yl]-3-methyl-5-oxopentanoic acid
PubChem CID122588209
Molecular FormulaC26H30ClNO3
Molecular Weight439.98 g/mol
Exact Mass439.19
IUPAC Name5-[5-chloro-1-methyl-2-(5-phenylpentyl)indol-3-yl]-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)c1c(CCCCCc2ccccc2)n(C)c2ccc(Cl)cc12
InChIInChI=1S/C26H30ClNO3/c1-18(16-25(30)31)15-24(29)26-21-17-20(27)13-14-22(21)28(2)23(26)12-8-4-7-11-19-9-5-3-6-10-19/h3,5-6,9-10,13-14,17-18H,4,7-8,11-12,15-16H2,1-2H3,(H,30,31)
InChIKeyDQZDQZGVPBZDGI-UHFFFAOYSA-N
XLogP6.47
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.98
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-1-methyl-2-(5-phenylpentyl)indol-3-yl]-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-[5-chloro-1-methyl-2-(5-phenylpentyl)indol-3-yl]-3-methyl-5-oxopentanoic acid (CID 122588209) is 5-[5-chloro-1-methyl-2-(5-phenylpentyl)indol-3-yl]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[5-chloro-1-methyl-2-(5-phenylpentyl)indol-3-yl]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-[5-chloro-1-methyl-2-(5-phenylpentyl)indol-3-yl]-3-methyl-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)c1c(CCCCCc2ccccc2)n(C)c2ccc(Cl)cc12.
What is the InChIKey of 5-[5-chloro-1-methyl-2-(5-phenylpentyl)indol-3-yl]-3-methyl-5-oxopentanoic acid?
The InChIKey is DQZDQZGVPBZDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClNO3/c1-18(16-25(30)31)15-24(29)26-21-17-20(27)13-14-22(21)28(2)23(26)12-8-4-7-11-19-9-5-3-6-10-19/h3,5-6,9-10,13-14,17-18H,4,7-8,11-12,15-16H2,1-2H3,(H,30,31).
What are the key properties of 5-[5-chloro-1-methyl-2-(5-phenylpentyl)indol-3-yl]-3-methyl-5-oxopentanoic acid?
5-[5-chloro-1-methyl-2-(5-phenylpentyl)indol-3-yl]-3-methyl-5-oxopentanoic acid has a molecular weight of 439.98 g/mol, XLogP of 6.47, 11 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-(5-phenylpentyl)indol-3-yl]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 122588209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).