4-[1-[(1-methylpiperidin-2-yl)methyl]indole-3-carbonyl]naphthalene-1-carbonitrile

C27H25N3O — CID 11690003

IUPAC4-[1-[(1-methylpiperidin-2-yl)methyl]indole-3-carbonyl]naphthalene-1-carbonitrile
SMILESCN1CCCCC1Cn1cc(C(=O)c2ccc(C#N)c3ccccc23)c2ccccc21
InChIInChI=1S/C27H25N3O/c1-29-15-7-6-8-20(29)17-30-18-25(23-11-4-5-12-26(23)30)27(31)24-14-13-19(16-28)21-9-2-3-10-22(21)24/h2-5,9-14,18,20H,6-8,15,17H2,1H3
InChIKeyZUFOUOSXCFGRDF-UHFFFAOYSA-N
MW407.52 g/mol
LogP5.38
Rot. Bonds4

About 4-[1-[(1-methylpiperidin-2-yl)methyl]indole-3-carbonyl]naphthalene-1-carbonitrile

4-[1-[(1-methylpiperidin-2-yl)methyl]indole-3-carbonyl]naphthalene-1-carbonitrile (PubChem CID 11690003) has the molecular formula C27H25N3O and a molecular weight of 407.52 g/mol. Its IUPAC name is 4-[1-[(1-methylpiperidin-2-yl)methyl]indole-3-carbonyl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[1-[(1-methylpiperidin-2-yl)methyl]indole-3-carbonyl]naphthalene-1-carbonitrile
PubChem CID11690003
Molecular FormulaC27H25N3O
Molecular Weight407.52 g/mol
Exact Mass407.20
IUPAC Name4-[1-[(1-methylpiperidin-2-yl)methyl]indole-3-carbonyl]naphthalene-1-carbonitrile
SMILESCN1CCCCC1Cn1cc(C(=O)c2ccc(C#N)c3ccccc23)c2ccccc21
InChIInChI=1S/C27H25N3O/c1-29-15-7-6-8-20(29)17-30-18-25(23-11-4-5-12-26(23)30)27(31)24-14-13-19(16-28)21-9-2-3-10-22(21)24/h2-5,9-14,18,20H,6-8,15,17H2,1H3
InChIKeyZUFOUOSXCFGRDF-UHFFFAOYSA-N
XLogP5.38
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.52
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1-methylpiperidin-2-yl)methyl]indole-3-carbonyl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[1-[(1-methylpiperidin-2-yl)methyl]indole-3-carbonyl]naphthalene-1-carbonitrile (CID 11690003) is 4-[1-[(1-methylpiperidin-2-yl)methyl]indole-3-carbonyl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[1-[(1-methylpiperidin-2-yl)methyl]indole-3-carbonyl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[1-[(1-methylpiperidin-2-yl)methyl]indole-3-carbonyl]naphthalene-1-carbonitrile is CN1CCCCC1Cn1cc(C(=O)c2ccc(C#N)c3ccccc23)c2ccccc21.
What is the InChIKey of 4-[1-[(1-methylpiperidin-2-yl)methyl]indole-3-carbonyl]naphthalene-1-carbonitrile?
The InChIKey is ZUFOUOSXCFGRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O/c1-29-15-7-6-8-20(29)17-30-18-25(23-11-4-5-12-26(23)30)27(31)24-14-13-19(16-28)21-9-2-3-10-22(21)24/h2-5,9-14,18,20H,6-8,15,17H2,1H3.
What are the key properties of 4-[1-[(1-methylpiperidin-2-yl)methyl]indole-3-carbonyl]naphthalene-1-carbonitrile?
4-[1-[(1-methylpiperidin-2-yl)methyl]indole-3-carbonyl]naphthalene-1-carbonitrile has a molecular weight of 407.52 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1-methylpiperidin-2-yl)methyl]indole-3-carbonyl]naphthalene-1-carbonitrile is sourced from PubChem (CID 11690003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).