(3S)-3-hexadecyl-2,3-dihydro-1H-indole-6-carboxylic acid;hydrochloride

C25H42ClNO2 — CID 70486811

IUPAC(3S)-3-hexadecyl-2,3-dihydro-1H-indole-6-carboxylic acid;hydrochloride
SMILESCCCCCCCCCCCCCCCC[C@@H]1CNc2cc(C(=O)O)ccc21.Cl
InChIInChI=1S/C25H41NO2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-20-26-24-19-21(25(27)28)17-18-23(22)24;/h17-19,22,26H,2-16,20H2,1H3,(H,27,28);1H/t22-;/m1./s1
InChIKeyVPMACDNOQJAXAA-VZYDHVRKSA-N
MW424.07 g/mol
LogP8.19
Rot. Bonds16

About (3S)-3-hexadecyl-2,3-dihydro-1H-indole-6-carboxylic acid;hydrochloride

(3S)-3-hexadecyl-2,3-dihydro-1H-indole-6-carboxylic acid;hydrochloride (PubChem CID 70486811) has the molecular formula C25H42ClNO2 and a molecular weight of 424.07 g/mol. Its IUPAC name is (3S)-3-hexadecyl-2,3-dihydro-1H-indole-6-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S)-3-hexadecyl-2,3-dihydro-1H-indole-6-carboxylic acid;hydrochloride
PubChem CID70486811
Molecular FormulaC25H42ClNO2
Molecular Weight424.07 g/mol
Exact Mass423.29
IUPAC Name(3S)-3-hexadecyl-2,3-dihydro-1H-indole-6-carboxylic acid;hydrochloride
SMILESCCCCCCCCCCCCCCCC[C@@H]1CNc2cc(C(=O)O)ccc21.Cl
InChIInChI=1S/C25H41NO2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-20-26-24-19-21(25(27)28)17-18-23(22)24;/h17-19,22,26H,2-16,20H2,1H3,(H,27,28);1H/t22-;/m1./s1
InChIKeyVPMACDNOQJAXAA-VZYDHVRKSA-N
XLogP8.19
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.07
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-undecyl-2,3-dihydro-1H-indole-6-carboxylate
CID 12799984
methyl 3-octyl-2,3-dihydro-1H-indole-5-carboxylate
CID 12799982
(2S)-2-decyl-2,3-dihydro-1H-indole-6-carboxylic acid
CID 70486702
(2S)-2-pentadecyl-2,3-dihydro-1H-indole-5-carboxylic acid
CID 70487224
3-heptyl-5-nitro-2,3-dihydro-1H-indole
CID 106986289
5-nitro-3-octyl-2,3-dihydro-1H-indole
CID 106985809
3-(2-acetamidoethyl)-2,3-dihydro-1H-indole-5-carboxylic acid
CID 71126385
[3-(3-aminopropyl)-2,3-dihydro-1H-indol-6-yl] N-ethyl-N-methylcarbamate;dihydrochloride
CID 86294805
N-[2-(2,3-dihydro-1H-indol-3-yl)ethyl]octanamide
CID 43125233
(2R)-2-[(2R)-octadecan-2-yl]-2,3-dihydro-1H-indole-5-carboxylic acid
CID 24839530
3,4-di(tridecoxy)benzoic acid
CID 66940296
3-butyl-5-methyl-2,3-dihydro-1H-indole
CID 106820126

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hexadecyl-2,3-dihydro-1H-indole-6-carboxylic acid;hydrochloride?
The IUPAC name of (3S)-3-hexadecyl-2,3-dihydro-1H-indole-6-carboxylic acid;hydrochloride (CID 70486811) is (3S)-3-hexadecyl-2,3-dihydro-1H-indole-6-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S)-3-hexadecyl-2,3-dihydro-1H-indole-6-carboxylic acid;hydrochloride?
The canonical SMILES for (3S)-3-hexadecyl-2,3-dihydro-1H-indole-6-carboxylic acid;hydrochloride is CCCCCCCCCCCCCCCC[C@@H]1CNc2cc(C(=O)O)ccc21.Cl.
What is the InChIKey of (3S)-3-hexadecyl-2,3-dihydro-1H-indole-6-carboxylic acid;hydrochloride?
The InChIKey is VPMACDNOQJAXAA-VZYDHVRKSA-N. The full InChI is InChI=1S/C25H41NO2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-20-26-24-19-21(25(27)28)17-18-23(22)24;/h17-19,22,26H,2-16,20H2,1H3,(H,27,28);1H/t22-;/m1./s1.
What are the key properties of (3S)-3-hexadecyl-2,3-dihydro-1H-indole-6-carboxylic acid;hydrochloride?
(3S)-3-hexadecyl-2,3-dihydro-1H-indole-6-carboxylic acid;hydrochloride has a molecular weight of 424.07 g/mol, XLogP of 8.19, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hexadecyl-2,3-dihydro-1H-indole-6-carboxylic acid;hydrochloride is sourced from PubChem (CID 70486811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).