3-butyl-6-chloro-2-methyl-1-(1-methylpyrazol-4-yl)indole

C17H20ClN3 — CID 130458310

IUPAC3-butyl-6-chloro-2-methyl-1-(1-methylpyrazol-4-yl)indole
SMILESCCCCc1c(C)n(-c2cnn(C)c2)c2cc(Cl)ccc12
InChIInChI=1S/C17H20ClN3/c1-4-5-6-15-12(2)21(14-10-19-20(3)11-14)17-9-13(18)7-8-16(15)17/h7-11H,4-6H2,1-3H3
InChIKeyBOOSIPCAJRXNIK-UHFFFAOYSA-N
MW301.82 g/mol
LogP4.67
Rot. Bonds4

About 3-butyl-6-chloro-2-methyl-1-(1-methylpyrazol-4-yl)indole

3-butyl-6-chloro-2-methyl-1-(1-methylpyrazol-4-yl)indole (PubChem CID 130458310) has the molecular formula C17H20ClN3 and a molecular weight of 301.82 g/mol. Its IUPAC name is 3-butyl-6-chloro-2-methyl-1-(1-methylpyrazol-4-yl)indole.

Molecular Properties

Compound Name3-butyl-6-chloro-2-methyl-1-(1-methylpyrazol-4-yl)indole
PubChem CID130458310
Molecular FormulaC17H20ClN3
Molecular Weight301.82 g/mol
Exact Mass301.13
IUPAC Name3-butyl-6-chloro-2-methyl-1-(1-methylpyrazol-4-yl)indole
SMILESCCCCc1c(C)n(-c2cnn(C)c2)c2cc(Cl)ccc12
InChIInChI=1S/C17H20ClN3/c1-4-5-6-15-12(2)21(14-10-19-20(3)11-14)17-9-13(18)7-8-16(15)17/h7-11H,4-6H2,1-3H3
InChIKeyBOOSIPCAJRXNIK-UHFFFAOYSA-N
XLogP4.67
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-6-chloro-2-methyl-1-(1-methylpyrazol-4-yl)indole?
The IUPAC name of 3-butyl-6-chloro-2-methyl-1-(1-methylpyrazol-4-yl)indole (CID 130458310) is 3-butyl-6-chloro-2-methyl-1-(1-methylpyrazol-4-yl)indole.
What is the SMILES notation for 3-butyl-6-chloro-2-methyl-1-(1-methylpyrazol-4-yl)indole?
The canonical SMILES for 3-butyl-6-chloro-2-methyl-1-(1-methylpyrazol-4-yl)indole is CCCCc1c(C)n(-c2cnn(C)c2)c2cc(Cl)ccc12.
What is the InChIKey of 3-butyl-6-chloro-2-methyl-1-(1-methylpyrazol-4-yl)indole?
The InChIKey is BOOSIPCAJRXNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3/c1-4-5-6-15-12(2)21(14-10-19-20(3)11-14)17-9-13(18)7-8-16(15)17/h7-11H,4-6H2,1-3H3.
What are the key properties of 3-butyl-6-chloro-2-methyl-1-(1-methylpyrazol-4-yl)indole?
3-butyl-6-chloro-2-methyl-1-(1-methylpyrazol-4-yl)indole has a molecular weight of 301.82 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-chloro-2-methyl-1-(1-methylpyrazol-4-yl)indole is sourced from PubChem (CID 130458310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).