[4-[(3-chloroindol-1-yl)methyl]-3-methylphenyl]methanamine

C17H17ClN2 — CID 114479103

IUPAC[4-[(3-chloroindol-1-yl)methyl]-3-methylphenyl]methanamine
SMILESCc1cc(CN)ccc1Cn1cc(Cl)c2ccccc21
InChIInChI=1S/C17H17ClN2/c1-12-8-13(9-19)6-7-14(12)10-20-11-16(18)15-4-2-3-5-17(15)20/h2-8,11H,9-10,19H2,1H3
InChIKeyVPIGRBKVUYXNSR-UHFFFAOYSA-N
MW284.79 g/mol
LogP4.11
Rot. Bonds3

About [4-[(3-chloroindol-1-yl)methyl]-3-methylphenyl]methanamine

[4-[(3-chloroindol-1-yl)methyl]-3-methylphenyl]methanamine (PubChem CID 114479103) has the molecular formula C17H17ClN2 and a molecular weight of 284.79 g/mol. Its IUPAC name is [4-[(3-chloroindol-1-yl)methyl]-3-methylphenyl]methanamine.

Molecular Properties

Compound Name[4-[(3-chloroindol-1-yl)methyl]-3-methylphenyl]methanamine
PubChem CID114479103
Molecular FormulaC17H17ClN2
Molecular Weight284.79 g/mol
Exact Mass284.11
IUPAC Name[4-[(3-chloroindol-1-yl)methyl]-3-methylphenyl]methanamine
SMILESCc1cc(CN)ccc1Cn1cc(Cl)c2ccccc21
InChIInChI=1S/C17H17ClN2/c1-12-8-13(9-19)6-7-14(12)10-20-11-16(18)15-4-2-3-5-17(15)20/h2-8,11H,9-10,19H2,1H3
InChIKeyVPIGRBKVUYXNSR-UHFFFAOYSA-N
XLogP4.11
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-[(3-chloroindol-1-yl)methyl]-3-methylphenyl]methanamine?
The IUPAC name of [4-[(3-chloroindol-1-yl)methyl]-3-methylphenyl]methanamine (CID 114479103) is [4-[(3-chloroindol-1-yl)methyl]-3-methylphenyl]methanamine.
What is the SMILES notation for [4-[(3-chloroindol-1-yl)methyl]-3-methylphenyl]methanamine?
The canonical SMILES for [4-[(3-chloroindol-1-yl)methyl]-3-methylphenyl]methanamine is Cc1cc(CN)ccc1Cn1cc(Cl)c2ccccc21.
What is the InChIKey of [4-[(3-chloroindol-1-yl)methyl]-3-methylphenyl]methanamine?
The InChIKey is VPIGRBKVUYXNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2/c1-12-8-13(9-19)6-7-14(12)10-20-11-16(18)15-4-2-3-5-17(15)20/h2-8,11H,9-10,19H2,1H3.
What are the key properties of [4-[(3-chloroindol-1-yl)methyl]-3-methylphenyl]methanamine?
[4-[(3-chloroindol-1-yl)methyl]-3-methylphenyl]methanamine has a molecular weight of 284.79 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-chloroindol-1-yl)methyl]-3-methylphenyl]methanamine is sourced from PubChem (CID 114479103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).