1-[2-(1H-indol-3-yl)ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrobromide

C16H19BrN2O2 — CID 76851298

IUPAC1-[2-(1H-indol-3-yl)ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrobromide
SMILESBr.O=C(O)C1=CCCN(CCc2c[nH]c3ccccc23)C1
InChIInChI=1S/C16H18N2O2.BrH/c19-16(20)13-4-3-8-18(11-13)9-7-12-10-17-15-6-2-1-5-14(12)15;/h1-2,4-6,10,17H,3,7-9,11H2,(H,19,20);1H
InChIKeyPEBHZDDUVDZBMI-UHFFFAOYSA-N
MW351.24 g/mol
LogP3.01
Rot. Bonds4

About 1-[2-(1H-indol-3-yl)ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrobromide

1-[2-(1H-indol-3-yl)ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrobromide (PubChem CID 76851298) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is 1-[2-(1H-indol-3-yl)ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrobromide.

Molecular Properties

Compound Name1-[2-(1H-indol-3-yl)ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrobromide
PubChem CID76851298
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC Name1-[2-(1H-indol-3-yl)ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrobromide
SMILESBr.O=C(O)C1=CCCN(CCc2c[nH]c3ccccc23)C1
InChIInChI=1S/C16H18N2O2.BrH/c19-16(20)13-4-3-8-18(11-13)9-7-12-10-17-15-6-2-1-5-14(12)15;/h1-2,4-6,10,17H,3,7-9,11H2,(H,19,20);1H
InChIKeyPEBHZDDUVDZBMI-UHFFFAOYSA-N
XLogP3.01
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-[2-(1H-indol-3-yl)ethyl]-3,6-dihydro-2H-pyridin-5-yl]butanoic acid
CID 57374985
3-(2-pyrrolidin-1-ylethyl)-1H-indole
CID 26393
2-(1H-indol-3-yl)-1-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]ethanone
CID 110412445
4-[2-(1H-indol-3-yl)ethyl]-1,4-thiazinane 1,1-dioxide
CID 2767993
4-[2-(1H-indol-3-yl)ethyl]piperazine-1-carbaldehyde
CID 91084591
cyclopropyl-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]methanone
CID 110602085
3-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1H-indole
CID 117007752
2-(1H-indol-3-yl)acetic acid;2-(1H-indol-3-yl)ethanol
CID 157231418
tert-butyl 4-[2-(1H-indol-3-yl)ethyl]piperazine-1-carboxylate
CID 50999126
3-[3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1H-indole
CID 19610450
1-[2-(1H-indol-3-yl)ethyl]piperidin-3-ol
CID 3054781
N-cyclohexyl-4-[2-(1H-indol-3-yl)ethyl]piperazine-1-carboxamide
CID 110412461

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrobromide?
The IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrobromide (CID 76851298) is 1-[2-(1H-indol-3-yl)ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrobromide.
What is the SMILES notation for 1-[2-(1H-indol-3-yl)ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrobromide?
The canonical SMILES for 1-[2-(1H-indol-3-yl)ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrobromide is Br.O=C(O)C1=CCCN(CCc2c[nH]c3ccccc23)C1.
What is the InChIKey of 1-[2-(1H-indol-3-yl)ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrobromide?
The InChIKey is PEBHZDDUVDZBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2.BrH/c19-16(20)13-4-3-8-18(11-13)9-7-12-10-17-15-6-2-1-5-14(12)15;/h1-2,4-6,10,17H,3,7-9,11H2,(H,19,20);1H.
What are the key properties of 1-[2-(1H-indol-3-yl)ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrobromide?
1-[2-(1H-indol-3-yl)ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrobromide has a molecular weight of 351.24 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-indol-3-yl)ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrobromide is sourced from PubChem (CID 76851298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).