5-ethynyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole

C16H18N2 — CID 15838488

IUPAC5-ethynyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole
SMILESC#Cc1ccc2[nH]cc(CCN3CCCC3)c2c1
InChIInChI=1S/C16H18N2/c1-2-13-5-6-16-15(11-13)14(12-17-16)7-10-18-8-3-4-9-18/h1,5-6,11-12,17H,3-4,7-10H2
InChIKeyKOKQWJZROHSDON-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.79
Rot. Bonds3

About 5-ethynyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole

5-ethynyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole (PubChem CID 15838488) has the molecular formula C16H18N2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 5-ethynyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole.

Molecular Properties

Compound Name5-ethynyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole
PubChem CID15838488
Molecular FormulaC16H18N2
Molecular Weight238.33 g/mol
Exact Mass238.15
IUPAC Name5-ethynyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole
SMILESC#Cc1ccc2[nH]cc(CCN3CCCC3)c2c1
InChIInChI=1S/C16H18N2/c1-2-13-5-6-16-15(11-13)14(12-17-16)7-10-18-8-3-4-9-18/h1,5-6,11-12,17H,3-4,7-10H2
InChIKeyKOKQWJZROHSDON-UHFFFAOYSA-N
XLogP2.79
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(azetidin-1-yl)ethyl]-1H-indole-5-carbonitrile
CID 170277645
3-(2-pyrrolidin-1-ylethyl)-5-[2-(4-pyrrol-1-ylphenyl)ethynyl]-1H-indole
CID 67598982
3-(2-pyrrolidin-1-ylethyl)-1H-indole
CID 26393
3-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile
CID 58656074
tert-butyl-dimethyl-[[3-(2-pyrrolidin-1-ylethyl)-1H-indol-5-yl]oxy]silane
CID 174163040
5-bromo-3-(2-piperazin-1-ylethyl)-1H-indole
CID 82277470
[3-(2-pyrrolidin-1-ylethyl)-1H-indol-5-yl] propanoate
CID 169222165
5-chloro-3-(2-piperazin-1-ylethyl)-1H-indole
CID 82277469
3-[2-(azetidin-1-yl)ethyl]-6-methyl-1H-indole
CID 169286723
3-[2-(azetidin-1-yl)ethyl]-6-fluoro-1H-indole
CID 169286676
3-[2-[4-(1-benzofuran-5-yl)piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile
CID 19438845
3-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile
CID 10407968

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole?
The IUPAC name of 5-ethynyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole (CID 15838488) is 5-ethynyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole.
What is the SMILES notation for 5-ethynyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole?
The canonical SMILES for 5-ethynyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole is C#Cc1ccc2[nH]cc(CCN3CCCC3)c2c1.
What is the InChIKey of 5-ethynyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole?
The InChIKey is KOKQWJZROHSDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2/c1-2-13-5-6-16-15(11-13)14(12-17-16)7-10-18-8-3-4-9-18/h1,5-6,11-12,17H,3-4,7-10H2.
What are the key properties of 5-ethynyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole?
5-ethynyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole has a molecular weight of 238.33 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole is sourced from PubChem (CID 15838488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).