4-chloro-3-[5-(3-chlorophenyl)-3-pyridinyl]-1-[(1-methylpiperidin-2-yl)methyl]indole

C26H25Cl2N3 — CID 54431040

IUPAC4-chloro-3-[5-(3-chlorophenyl)-3-pyridinyl]-1-[(1-methylpiperidin-2-yl)methyl]indole
SMILESCN1CCCCC1Cn1cc(-c2cncc(-c3cccc(Cl)c3)c2)c2c(Cl)cccc21
InChIInChI=1S/C26H25Cl2N3/c1-30-11-3-2-8-22(30)16-31-17-23(26-24(28)9-5-10-25(26)31)20-12-19(14-29-15-20)18-6-4-7-21(27)13-18/h4-7,9-10,12-15,17,22H,2-3,8,11,16H2,1H3
InChIKeyWHMUBUFTXLXCKV-UHFFFAOYSA-N
MW450.41 g/mol
LogP7.16
Rot. Bonds4

About 4-chloro-3-[5-(3-chlorophenyl)-3-pyridinyl]-1-[(1-methylpiperidin-2-yl)methyl]indole

4-chloro-3-[5-(3-chlorophenyl)-3-pyridinyl]-1-[(1-methylpiperidin-2-yl)methyl]indole (PubChem CID 54431040) has the molecular formula C26H25Cl2N3 and a molecular weight of 450.41 g/mol. Its IUPAC name is 4-chloro-3-[5-(3-chlorophenyl)-3-pyridinyl]-1-[(1-methylpiperidin-2-yl)methyl]indole.

Molecular Properties

Compound Name4-chloro-3-[5-(3-chlorophenyl)-3-pyridinyl]-1-[(1-methylpiperidin-2-yl)methyl]indole
PubChem CID54431040
Molecular FormulaC26H25Cl2N3
Molecular Weight450.41 g/mol
Exact Mass449.14
IUPAC Name4-chloro-3-[5-(3-chlorophenyl)-3-pyridinyl]-1-[(1-methylpiperidin-2-yl)methyl]indole
SMILESCN1CCCCC1Cn1cc(-c2cncc(-c3cccc(Cl)c3)c2)c2c(Cl)cccc21
InChIInChI=1S/C26H25Cl2N3/c1-30-11-3-2-8-22(30)16-31-17-23(26-24(28)9-5-10-25(26)31)20-12-19(14-29-15-20)18-6-4-7-21(27)13-18/h4-7,9-10,12-15,17,22H,2-3,8,11,16H2,1H3
InChIKeyWHMUBUFTXLXCKV-UHFFFAOYSA-N
XLogP7.16
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.41
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[5-(3-chlorophenyl)-3-pyridinyl]-1-[(1-methylpiperidin-2-yl)methyl]indole?
The IUPAC name of 4-chloro-3-[5-(3-chlorophenyl)-3-pyridinyl]-1-[(1-methylpiperidin-2-yl)methyl]indole (CID 54431040) is 4-chloro-3-[5-(3-chlorophenyl)-3-pyridinyl]-1-[(1-methylpiperidin-2-yl)methyl]indole.
What is the SMILES notation for 4-chloro-3-[5-(3-chlorophenyl)-3-pyridinyl]-1-[(1-methylpiperidin-2-yl)methyl]indole?
The canonical SMILES for 4-chloro-3-[5-(3-chlorophenyl)-3-pyridinyl]-1-[(1-methylpiperidin-2-yl)methyl]indole is CN1CCCCC1Cn1cc(-c2cncc(-c3cccc(Cl)c3)c2)c2c(Cl)cccc21.
What is the InChIKey of 4-chloro-3-[5-(3-chlorophenyl)-3-pyridinyl]-1-[(1-methylpiperidin-2-yl)methyl]indole?
The InChIKey is WHMUBUFTXLXCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N3/c1-30-11-3-2-8-22(30)16-31-17-23(26-24(28)9-5-10-25(26)31)20-12-19(14-29-15-20)18-6-4-7-21(27)13-18/h4-7,9-10,12-15,17,22H,2-3,8,11,16H2,1H3.
What are the key properties of 4-chloro-3-[5-(3-chlorophenyl)-3-pyridinyl]-1-[(1-methylpiperidin-2-yl)methyl]indole?
4-chloro-3-[5-(3-chlorophenyl)-3-pyridinyl]-1-[(1-methylpiperidin-2-yl)methyl]indole has a molecular weight of 450.41 g/mol, XLogP of 7.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[5-(3-chlorophenyl)-3-pyridinyl]-1-[(1-methylpiperidin-2-yl)methyl]indole is sourced from PubChem (CID 54431040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).