6-(3,3-dimethyl-2-methylideneindol-1-yl)hexanoic acid;hydrobromide

C17H24BrNO2 — CID 91820602

IUPAC6-(3,3-dimethyl-2-methylideneindol-1-yl)hexanoic acid;hydrobromide
SMILESBr.C=C1N(CCCCCC(=O)O)c2ccccc2C1(C)C
InChIInChI=1S/C17H23NO2.BrH/c1-13-17(2,3)14-9-6-7-10-15(14)18(13)12-8-4-5-11-16(19)20;/h6-7,9-10H,1,4-5,8,11-12H2,2-3H3,(H,19,20);1H
InChIKeySVMKEDBUSSWSFY-UHFFFAOYSA-N
MW354.29 g/mol
LogP4.52
Rot. Bonds6

About 6-(3,3-dimethyl-2-methylideneindol-1-yl)hexanoic acid;hydrobromide

6-(3,3-dimethyl-2-methylideneindol-1-yl)hexanoic acid;hydrobromide (PubChem CID 91820602) has the molecular formula C17H24BrNO2 and a molecular weight of 354.29 g/mol. Its IUPAC name is 6-(3,3-dimethyl-2-methylideneindol-1-yl)hexanoic acid;hydrobromide.

Molecular Properties

Compound Name6-(3,3-dimethyl-2-methylideneindol-1-yl)hexanoic acid;hydrobromide
PubChem CID91820602
Molecular FormulaC17H24BrNO2
Molecular Weight354.29 g/mol
Exact Mass353.10
IUPAC Name6-(3,3-dimethyl-2-methylideneindol-1-yl)hexanoic acid;hydrobromide
SMILESBr.C=C1N(CCCCCC(=O)O)c2ccccc2C1(C)C
InChIInChI=1S/C17H23NO2.BrH/c1-13-17(2,3)14-9-6-7-10-15(14)18(13)12-8-4-5-11-16(19)20;/h6-7,9-10H,1,4-5,8,11-12H2,2-3H3,(H,19,20);1H
InChIKeySVMKEDBUSSWSFY-UHFFFAOYSA-N
XLogP4.52
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-Dihydro-1H-indol-1-yl)propanoic acid
CID 647211
3-(1-methyl-2-sulfanylidene-2,3-dihydro-1H-indol-3-yl)propanoic acid
CID 5328540
2-[(2S)-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid
CID 58218551
2-[(2R,3S)-3-methyl-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid
CID 58218640
4-(1-methyl-2-sulfanylidene-2,3-dihydro-1H-indol-3-yl)butanoic acid
CID 5328544
methyl 4-(1-methyl-2-sulfanylidene-2,3-dihydro-1H-indol-3-yl)butanoate
CID 5328546
7-[(2S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-2-yl]heptanoic acid
CID 11855588
3-(2,3-Dihydro-1-(1H)-Indole)Propanoic Acid
CID 3864552
methyl 3-[1,3-bis(3-methoxy-3-oxopropyl)-2-sulfanylidene-2,3-dihydro-1H-indol-3-yl]propanoate
CID 5328549
6-(Indolinylcarbonyl)cyclohex-3-enecarboxylic acid
CID 4028296
3-(4-Pyrrolidin-1-ylphenyl)hex-4-ynoic acid
CID 170551861
5-(2,3-dihydro-1H-indol-1-yl)-5-oxopentanoic acid
CID 747641

Frequently Asked Questions

What is the IUPAC name of 6-(3,3-dimethyl-2-methylideneindol-1-yl)hexanoic acid;hydrobromide?
The IUPAC name of 6-(3,3-dimethyl-2-methylideneindol-1-yl)hexanoic acid;hydrobromide (CID 91820602) is 6-(3,3-dimethyl-2-methylideneindol-1-yl)hexanoic acid;hydrobromide.
What is the SMILES notation for 6-(3,3-dimethyl-2-methylideneindol-1-yl)hexanoic acid;hydrobromide?
The canonical SMILES for 6-(3,3-dimethyl-2-methylideneindol-1-yl)hexanoic acid;hydrobromide is Br.C=C1N(CCCCCC(=O)O)c2ccccc2C1(C)C.
What is the InChIKey of 6-(3,3-dimethyl-2-methylideneindol-1-yl)hexanoic acid;hydrobromide?
The InChIKey is SVMKEDBUSSWSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2.BrH/c1-13-17(2,3)14-9-6-7-10-15(14)18(13)12-8-4-5-11-16(19)20;/h6-7,9-10H,1,4-5,8,11-12H2,2-3H3,(H,19,20);1H.
What are the key properties of 6-(3,3-dimethyl-2-methylideneindol-1-yl)hexanoic acid;hydrobromide?
6-(3,3-dimethyl-2-methylideneindol-1-yl)hexanoic acid;hydrobromide has a molecular weight of 354.29 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-dimethyl-2-methylideneindol-1-yl)hexanoic acid;hydrobromide is sourced from PubChem (CID 91820602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).