2-(6-chloro-1H-indol-3-yl)-1-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone

C17H17ClN4O — CID 146106122

IUPAC2-(6-chloro-1H-indol-3-yl)-1-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1c[nH]c2cc(Cl)ccc12)N1CCC(c2ccn[nH]2)C1
InChIInChI=1S/C17H17ClN4O/c18-13-1-2-14-12(9-19-16(14)8-13)7-17(23)22-6-4-11(10-22)15-3-5-20-21-15/h1-3,5,8-9,11,19H,4,6-7,10H2,(H,20,21)
InChIKeySPDABXUGVYKCLO-UHFFFAOYSA-N
MW328.80 g/mol
LogP3.10
Rot. Bonds3

About 2-(6-chloro-1H-indol-3-yl)-1-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone

2-(6-chloro-1H-indol-3-yl)-1-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone (PubChem CID 146106122) has the molecular formula C17H17ClN4O and a molecular weight of 328.80 g/mol. Its IUPAC name is 2-(6-chloro-1H-indol-3-yl)-1-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(6-chloro-1H-indol-3-yl)-1-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone
PubChem CID146106122
Molecular FormulaC17H17ClN4O
Molecular Weight328.80 g/mol
Exact Mass328.11
IUPAC Name2-(6-chloro-1H-indol-3-yl)-1-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1c[nH]c2cc(Cl)ccc12)N1CCC(c2ccn[nH]2)C1
InChIInChI=1S/C17H17ClN4O/c18-13-1-2-14-12(9-19-16(14)8-13)7-17(23)22-6-4-11(10-22)15-3-5-20-21-15/h1-3,5,8-9,11,19H,4,6-7,10H2,(H,20,21)
InChIKeySPDABXUGVYKCLO-UHFFFAOYSA-N
XLogP3.10
TPSA64.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1H-indol-3-yl)-1-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(6-chloro-1H-indol-3-yl)-1-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone (CID 146106122) is 2-(6-chloro-1H-indol-3-yl)-1-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(6-chloro-1H-indol-3-yl)-1-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(6-chloro-1H-indol-3-yl)-1-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone is O=C(Cc1c[nH]c2cc(Cl)ccc12)N1CCC(c2ccn[nH]2)C1.
What is the InChIKey of 2-(6-chloro-1H-indol-3-yl)-1-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is SPDABXUGVYKCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O/c18-13-1-2-14-12(9-19-16(14)8-13)7-17(23)22-6-4-11(10-22)15-3-5-20-21-15/h1-3,5,8-9,11,19H,4,6-7,10H2,(H,20,21).
What are the key properties of 2-(6-chloro-1H-indol-3-yl)-1-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone?
2-(6-chloro-1H-indol-3-yl)-1-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 328.80 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-1H-indol-3-yl)-1-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 146106122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).