5-[6-chloro-2-[(E)-hex-1-enyl]indol-1-yl]-3-methyl-5-oxopentanoic acid

C20H24ClNO3 — CID 118707104

IUPAC5-[6-chloro-2-[(E)-hex-1-enyl]indol-1-yl]-3-methyl-5-oxopentanoic acid
SMILESCCCC/C=C/c1cc2ccc(Cl)cc2n1C(=O)CC(C)CC(=O)O
InChIInChI=1S/C20H24ClNO3/c1-3-4-5-6-7-17-12-15-8-9-16(21)13-18(15)22(17)19(23)10-14(2)11-20(24)25/h6-9,12-14H,3-5,10-11H2,1-2H3,(H,24,25)/b7-6+
InChIKeyPDJASCSKSNEQFL-VOTSOKGWSA-N
MW361.87 g/mol
LogP5.64
Rot. Bonds8

About 5-[6-chloro-2-[(E)-hex-1-enyl]indol-1-yl]-3-methyl-5-oxopentanoic acid

5-[6-chloro-2-[(E)-hex-1-enyl]indol-1-yl]-3-methyl-5-oxopentanoic acid (PubChem CID 118707104) has the molecular formula C20H24ClNO3 and a molecular weight of 361.87 g/mol. Its IUPAC name is 5-[6-chloro-2-[(E)-hex-1-enyl]indol-1-yl]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[6-chloro-2-[(E)-hex-1-enyl]indol-1-yl]-3-methyl-5-oxopentanoic acid
PubChem CID118707104
Molecular FormulaC20H24ClNO3
Molecular Weight361.87 g/mol
Exact Mass361.14
IUPAC Name5-[6-chloro-2-[(E)-hex-1-enyl]indol-1-yl]-3-methyl-5-oxopentanoic acid
SMILESCCCC/C=C/c1cc2ccc(Cl)cc2n1C(=O)CC(C)CC(=O)O
InChIInChI=1S/C20H24ClNO3/c1-3-4-5-6-7-17-12-15-8-9-16(21)13-18(15)22(17)19(23)10-14(2)11-20(24)25/h6-9,12-14H,3-5,10-11H2,1-2H3,(H,24,25)/b7-6+
InChIKeyPDJASCSKSNEQFL-VOTSOKGWSA-N
XLogP5.64
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.87
LogP ≤ 55.64
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-[6-chloro-2-[(E)-hex-1-enyl]indol-1-yl]-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-[6-chloro-2-[(E)-hex-1-enyl]indol-1-yl]-3-methyl-5-oxopentanoic acid (CID 118707104) is 5-[6-chloro-2-[(E)-hex-1-enyl]indol-1-yl]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[6-chloro-2-[(E)-hex-1-enyl]indol-1-yl]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-[6-chloro-2-[(E)-hex-1-enyl]indol-1-yl]-3-methyl-5-oxopentanoic acid is CCCC/C=C/c1cc2ccc(Cl)cc2n1C(=O)CC(C)CC(=O)O.
What is the InChIKey of 5-[6-chloro-2-[(E)-hex-1-enyl]indol-1-yl]-3-methyl-5-oxopentanoic acid?
The InChIKey is PDJASCSKSNEQFL-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H24ClNO3/c1-3-4-5-6-7-17-12-15-8-9-16(21)13-18(15)22(17)19(23)10-14(2)11-20(24)25/h6-9,12-14H,3-5,10-11H2,1-2H3,(H,24,25)/b7-6+.
What are the key properties of 5-[6-chloro-2-[(E)-hex-1-enyl]indol-1-yl]-3-methyl-5-oxopentanoic acid?
5-[6-chloro-2-[(E)-hex-1-enyl]indol-1-yl]-3-methyl-5-oxopentanoic acid has a molecular weight of 361.87 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-chloro-2-[(E)-hex-1-enyl]indol-1-yl]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 118707104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).