(E)-6-(2-methyl-1H-indol-3-yl)hex-5-enoic acid

C15H17NO2 — CID 82293705

IUPAC(E)-6-(2-methyl-1H-indol-3-yl)hex-5-enoic acid
SMILESCc1[nH]c2ccccc2c1/C=C/CCCC(=O)O
InChIInChI=1S/C15H17NO2/c1-11-12(7-3-2-4-10-15(17)18)13-8-5-6-9-14(13)16-11/h3,5-9,16H,2,4,10H2,1H3,(H,17,18)/b7-3+
InChIKeyUHDNEOFHVLLGGF-XVNBXDOJSA-N
MW243.31 g/mol
LogP3.74
Rot. Bonds5

About (E)-6-(2-methyl-1H-indol-3-yl)hex-5-enoic acid

(E)-6-(2-methyl-1H-indol-3-yl)hex-5-enoic acid (PubChem CID 82293705) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is (E)-6-(2-methyl-1H-indol-3-yl)hex-5-enoic acid.

Molecular Properties

Compound Name(E)-6-(2-methyl-1H-indol-3-yl)hex-5-enoic acid
PubChem CID82293705
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name(E)-6-(2-methyl-1H-indol-3-yl)hex-5-enoic acid
SMILESCc1[nH]c2ccccc2c1/C=C/CCCC(=O)O
InChIInChI=1S/C15H17NO2/c1-11-12(7-3-2-4-10-15(17)18)13-8-5-6-9-14(13)16-11/h3,5-9,16H,2,4,10H2,1H3,(H,17,18)/b7-3+
InChIKeyUHDNEOFHVLLGGF-XVNBXDOJSA-N
XLogP3.74
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-6-(2-methyl-1H-indol-3-yl)hept-5-enoic acid
CID 82299974
2-methyl-3-[(E)-3-phenylprop-1-enyl]-1H-indole
CID 132502200
(E)-4-(2-methyl-1H-indol-3-yl)but-3-en-2-one
CID 960498
tert-butyl N-[3-(2-methyl-1H-indol-3-yl)prop-2-enyl]carbamate
CID 169468877
(E)-6-(1-methoxy-3-methylnaphthalen-2-yl)hex-5-enoic acid
CID 18979272
5-(methylamino)-5-(2-methyl-1H-indol-3-yl)pentanoic acid
CID 116953123
(E)-2-methyl-3-(2-methyl-1H-indol-3-yl)prop-2-enoic acid
CID 116866126
4-[(2-methyl-1H-indol-3-yl)methyl-propan-2-ylamino]butanoic acid
CID 65058874
(Z)-7-(2-methylphenyl)hept-6-enoic acid
CID 175666421
5-[(2-methyl-1H-indole-3-carbonyl)amino]hexanoic acid
CID 82845531
(E)-6-(1-methylindol-3-yl)hex-5-enoic acid
CID 82293704
2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole chloride
CID 45488273

Frequently Asked Questions

What is the IUPAC name of (E)-6-(2-methyl-1H-indol-3-yl)hex-5-enoic acid?
The IUPAC name of (E)-6-(2-methyl-1H-indol-3-yl)hex-5-enoic acid (CID 82293705) is (E)-6-(2-methyl-1H-indol-3-yl)hex-5-enoic acid.
What is the SMILES notation for (E)-6-(2-methyl-1H-indol-3-yl)hex-5-enoic acid?
The canonical SMILES for (E)-6-(2-methyl-1H-indol-3-yl)hex-5-enoic acid is Cc1[nH]c2ccccc2c1/C=C/CCCC(=O)O.
What is the InChIKey of (E)-6-(2-methyl-1H-indol-3-yl)hex-5-enoic acid?
The InChIKey is UHDNEOFHVLLGGF-XVNBXDOJSA-N. The full InChI is InChI=1S/C15H17NO2/c1-11-12(7-3-2-4-10-15(17)18)13-8-5-6-9-14(13)16-11/h3,5-9,16H,2,4,10H2,1H3,(H,17,18)/b7-3+.
What are the key properties of (E)-6-(2-methyl-1H-indol-3-yl)hex-5-enoic acid?
(E)-6-(2-methyl-1H-indol-3-yl)hex-5-enoic acid has a molecular weight of 243.31 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(2-methyl-1H-indol-3-yl)hex-5-enoic acid is sourced from PubChem (CID 82293705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).