[3-[2-(4-chlorophenyl)-5,7-difluoro-1H-indol-3-yl]cyclobutyl]methanamine

C19H17ClF2N2 — CID 162389639

IUPAC[3-[2-(4-chlorophenyl)-5,7-difluoro-1H-indol-3-yl]cyclobutyl]methanamine
SMILESNCC1CC(c2c(-c3ccc(Cl)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIInChI=1S/C19H17ClF2N2/c20-13-3-1-11(2-4-13)18-17(12-5-10(6-12)9-23)15-7-14(21)8-16(22)19(15)24-18/h1-4,7-8,10,12,24H,5-6,9,23H2
InChIKeyCWYVEKCROONLLC-UHFFFAOYSA-N
MW346.81 g/mol
LogP5.22
Rot. Bonds3

About [3-[2-(4-chlorophenyl)-5,7-difluoro-1H-indol-3-yl]cyclobutyl]methanamine

[3-[2-(4-chlorophenyl)-5,7-difluoro-1H-indol-3-yl]cyclobutyl]methanamine (PubChem CID 162389639) has the molecular formula C19H17ClF2N2 and a molecular weight of 346.81 g/mol. Its IUPAC name is [3-[2-(4-chlorophenyl)-5,7-difluoro-1H-indol-3-yl]cyclobutyl]methanamine.

Molecular Properties

Compound Name[3-[2-(4-chlorophenyl)-5,7-difluoro-1H-indol-3-yl]cyclobutyl]methanamine
PubChem CID162389639
Molecular FormulaC19H17ClF2N2
Molecular Weight346.81 g/mol
Exact Mass346.10
IUPAC Name[3-[2-(4-chlorophenyl)-5,7-difluoro-1H-indol-3-yl]cyclobutyl]methanamine
SMILESNCC1CC(c2c(-c3ccc(Cl)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIInChI=1S/C19H17ClF2N2/c20-13-3-1-11(2-4-13)18-17(12-5-10(6-12)9-23)15-7-14(21)8-16(22)19(15)24-18/h1-4,7-8,10,12,24H,5-6,9,23H2
InChIKeyCWYVEKCROONLLC-UHFFFAOYSA-N
XLogP5.22
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.81
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-chlorophenyl)-5,7-difluoro-1H-indol-3-yl]cyclobutyl]methanamine?
The IUPAC name of [3-[2-(4-chlorophenyl)-5,7-difluoro-1H-indol-3-yl]cyclobutyl]methanamine (CID 162389639) is [3-[2-(4-chlorophenyl)-5,7-difluoro-1H-indol-3-yl]cyclobutyl]methanamine.
What is the SMILES notation for [3-[2-(4-chlorophenyl)-5,7-difluoro-1H-indol-3-yl]cyclobutyl]methanamine?
The canonical SMILES for [3-[2-(4-chlorophenyl)-5,7-difluoro-1H-indol-3-yl]cyclobutyl]methanamine is NCC1CC(c2c(-c3ccc(Cl)cc3)[nH]c3c(F)cc(F)cc23)C1.
What is the InChIKey of [3-[2-(4-chlorophenyl)-5,7-difluoro-1H-indol-3-yl]cyclobutyl]methanamine?
The InChIKey is CWYVEKCROONLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF2N2/c20-13-3-1-11(2-4-13)18-17(12-5-10(6-12)9-23)15-7-14(21)8-16(22)19(15)24-18/h1-4,7-8,10,12,24H,5-6,9,23H2.
What are the key properties of [3-[2-(4-chlorophenyl)-5,7-difluoro-1H-indol-3-yl]cyclobutyl]methanamine?
[3-[2-(4-chlorophenyl)-5,7-difluoro-1H-indol-3-yl]cyclobutyl]methanamine has a molecular weight of 346.81 g/mol, XLogP of 5.22, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(4-chlorophenyl)-5,7-difluoro-1H-indol-3-yl]cyclobutyl]methanamine is sourced from PubChem (CID 162389639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).