1-[2-(1-methyl-2,3-dihydroindol-6-yl)-4-pyridinyl]ethanethiol

C16H18N2S — CID 134492420

IUPAC1-[2-(1-methyl-2,3-dihydroindol-6-yl)-4-pyridinyl]ethanethiol
SMILESCC(S)c1ccnc(-c2ccc3c(c2)N(C)CC3)c1
InChIInChI=1S/C16H18N2S/c1-11(19)13-5-7-17-15(9-13)14-4-3-12-6-8-18(2)16(12)10-14/h3-5,7,9-11,19H,6,8H2,1-2H3
InChIKeyNVRVJVIMCASGJH-UHFFFAOYSA-N
MW270.40 g/mol
LogP3.73
Rot. Bonds2

About 1-[2-(1-methyl-2,3-dihydroindol-6-yl)-4-pyridinyl]ethanethiol

1-[2-(1-methyl-2,3-dihydroindol-6-yl)-4-pyridinyl]ethanethiol (PubChem CID 134492420) has the molecular formula C16H18N2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 1-[2-(1-methyl-2,3-dihydroindol-6-yl)-4-pyridinyl]ethanethiol.

Molecular Properties

Compound Name1-[2-(1-methyl-2,3-dihydroindol-6-yl)-4-pyridinyl]ethanethiol
PubChem CID134492420
Molecular FormulaC16H18N2S
Molecular Weight270.40 g/mol
Exact Mass270.12
IUPAC Name1-[2-(1-methyl-2,3-dihydroindol-6-yl)-4-pyridinyl]ethanethiol
SMILESCC(S)c1ccnc(-c2ccc3c(c2)N(C)CC3)c1
InChIInChI=1S/C16H18N2S/c1-11(19)13-5-7-17-15(9-13)14-4-3-12-6-8-18(2)16(12)10-14/h3-5,7,9-11,19H,6,8H2,1-2H3
InChIKeyNVRVJVIMCASGJH-UHFFFAOYSA-N
XLogP3.73
TPSA16.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methyl-2,3-dihydroindol-6-yl)-4-pyridinyl]ethanethiol?
The IUPAC name of 1-[2-(1-methyl-2,3-dihydroindol-6-yl)-4-pyridinyl]ethanethiol (CID 134492420) is 1-[2-(1-methyl-2,3-dihydroindol-6-yl)-4-pyridinyl]ethanethiol.
What is the SMILES notation for 1-[2-(1-methyl-2,3-dihydroindol-6-yl)-4-pyridinyl]ethanethiol?
The canonical SMILES for 1-[2-(1-methyl-2,3-dihydroindol-6-yl)-4-pyridinyl]ethanethiol is CC(S)c1ccnc(-c2ccc3c(c2)N(C)CC3)c1.
What is the InChIKey of 1-[2-(1-methyl-2,3-dihydroindol-6-yl)-4-pyridinyl]ethanethiol?
The InChIKey is NVRVJVIMCASGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2S/c1-11(19)13-5-7-17-15(9-13)14-4-3-12-6-8-18(2)16(12)10-14/h3-5,7,9-11,19H,6,8H2,1-2H3.
What are the key properties of 1-[2-(1-methyl-2,3-dihydroindol-6-yl)-4-pyridinyl]ethanethiol?
1-[2-(1-methyl-2,3-dihydroindol-6-yl)-4-pyridinyl]ethanethiol has a molecular weight of 270.40 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methyl-2,3-dihydroindol-6-yl)-4-pyridinyl]ethanethiol is sourced from PubChem (CID 134492420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).