6-(1-methyl-2-pyridin-3-ylindol-3-yl)hex-5-enoic acid

C20H20N2O2 — CID 54337531

IUPAC6-(1-methyl-2-pyridin-3-ylindol-3-yl)hex-5-enoic acid
SMILESCn1c(-c2cccnc2)c(C=CCCCC(=O)O)c2ccccc21
InChIInChI=1S/C20H20N2O2/c1-22-18-11-6-5-9-16(18)17(10-3-2-4-12-19(23)24)20(22)15-8-7-13-21-14-15/h3,5-11,13-14H,2,4,12H2,1H3,(H,23,24)
InChIKeyTWOJLJNRIFRPPN-UHFFFAOYSA-N
MW320.39 g/mol
LogP4.51
Rot. Bonds6

About 6-(1-methyl-2-pyridin-3-ylindol-3-yl)hex-5-enoic acid

6-(1-methyl-2-pyridin-3-ylindol-3-yl)hex-5-enoic acid (PubChem CID 54337531) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 6-(1-methyl-2-pyridin-3-ylindol-3-yl)hex-5-enoic acid.

Molecular Properties

Compound Name6-(1-methyl-2-pyridin-3-ylindol-3-yl)hex-5-enoic acid
PubChem CID54337531
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name6-(1-methyl-2-pyridin-3-ylindol-3-yl)hex-5-enoic acid
SMILESCn1c(-c2cccnc2)c(C=CCCCC(=O)O)c2ccccc21
InChIInChI=1S/C20H20N2O2/c1-22-18-11-6-5-9-16(18)17(10-3-2-4-12-19(23)24)20(22)15-8-7-13-21-14-15/h3,5-11,13-14H,2,4,12H2,1H3,(H,23,24)
InChIKeyTWOJLJNRIFRPPN-UHFFFAOYSA-N
XLogP4.51
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.51
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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Related Compounds

2-[6-(1-methyl-2-pyridin-3-ylindol-3-yl)hexyl]propanedioic acid
CID 54024665
(E)-6-(1-methylindol-3-yl)hex-5-enoic acid
CID 82293704
N-[(1-methyl-2-phenylindol-3-yl)methylideneamino]pyridine-3-carboxamide
CID 3909937
(E)-7-pyridin-3-ylhept-6-enoic acid
CID 13417279
3-(1-methyl-2-phenylindol-3-yl)-1-phenylprop-2-en-1-one
CID 67199866
(E)-2-methyl-3-(1-methyl-2-phenylindol-3-yl)prop-2-enoic acid
CID 170873291
6-(3-methyl-2-pyridin-3-ylindol-1-yl)hexanal
CID 13362113
6-(5,6-dichloro-3-methyl-2-pyridin-3-ylindol-1-yl)hexanoic acid
CID 13362099
(E)-6-(2-methyl-1H-indol-3-yl)hex-5-enoic acid
CID 82293705
(E)-6-(1-methoxy-3-methylnaphthalen-2-yl)hex-5-enoic acid
CID 18979272
1-methyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pyridin-3-ylindole-3-carboxamide
CID 70107495
2-[5-[(1-methyl-2-phenylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 74544478

Frequently Asked Questions

What is the IUPAC name of 6-(1-methyl-2-pyridin-3-ylindol-3-yl)hex-5-enoic acid?
The IUPAC name of 6-(1-methyl-2-pyridin-3-ylindol-3-yl)hex-5-enoic acid (CID 54337531) is 6-(1-methyl-2-pyridin-3-ylindol-3-yl)hex-5-enoic acid.
What is the SMILES notation for 6-(1-methyl-2-pyridin-3-ylindol-3-yl)hex-5-enoic acid?
The canonical SMILES for 6-(1-methyl-2-pyridin-3-ylindol-3-yl)hex-5-enoic acid is Cn1c(-c2cccnc2)c(C=CCCCC(=O)O)c2ccccc21.
What is the InChIKey of 6-(1-methyl-2-pyridin-3-ylindol-3-yl)hex-5-enoic acid?
The InChIKey is TWOJLJNRIFRPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-22-18-11-6-5-9-16(18)17(10-3-2-4-12-19(23)24)20(22)15-8-7-13-21-14-15/h3,5-11,13-14H,2,4,12H2,1H3,(H,23,24).
What are the key properties of 6-(1-methyl-2-pyridin-3-ylindol-3-yl)hex-5-enoic acid?
6-(1-methyl-2-pyridin-3-ylindol-3-yl)hex-5-enoic acid has a molecular weight of 320.39 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methyl-2-pyridin-3-ylindol-3-yl)hex-5-enoic acid is sourced from PubChem (CID 54337531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).