3-[1-[(2,3-dimethylphenyl)methyl]piperidin-4-yl]-1-methyl-2-pyridin-4-ylindole

C28H31N3 — CID 91313844

IUPAC3-[1-[(2,3-dimethylphenyl)methyl]piperidin-4-yl]-1-methyl-2-pyridin-4-ylindole
SMILESCc1cccc(CN2CCC(c3c(-c4ccncc4)n(C)c4ccccc34)CC2)c1C
InChIInChI=1S/C28H31N3/c1-20-7-6-8-24(21(20)2)19-31-17-13-22(14-18-31)27-25-9-4-5-10-26(25)30(3)28(27)23-11-15-29-16-12-23/h4-12,15-16,22H,13-14,17-19H2,1-3H3
InChIKeyRQLHTNYFUOWVBE-UHFFFAOYSA-N
MW409.58 g/mol
LogP6.24
Rot. Bonds4

About 3-[1-[(2,3-dimethylphenyl)methyl]piperidin-4-yl]-1-methyl-2-pyridin-4-ylindole

3-[1-[(2,3-dimethylphenyl)methyl]piperidin-4-yl]-1-methyl-2-pyridin-4-ylindole (PubChem CID 91313844) has the molecular formula C28H31N3 and a molecular weight of 409.58 g/mol. Its IUPAC name is 3-[1-[(2,3-dimethylphenyl)methyl]piperidin-4-yl]-1-methyl-2-pyridin-4-ylindole.

Molecular Properties

Compound Name3-[1-[(2,3-dimethylphenyl)methyl]piperidin-4-yl]-1-methyl-2-pyridin-4-ylindole
PubChem CID91313844
Molecular FormulaC28H31N3
Molecular Weight409.58 g/mol
Exact Mass409.25
IUPAC Name3-[1-[(2,3-dimethylphenyl)methyl]piperidin-4-yl]-1-methyl-2-pyridin-4-ylindole
SMILESCc1cccc(CN2CCC(c3c(-c4ccncc4)n(C)c4ccccc34)CC2)c1C
InChIInChI=1S/C28H31N3/c1-20-7-6-8-24(21(20)2)19-31-17-13-22(14-18-31)27-25-9-4-5-10-26(25)30(3)28(27)23-11-15-29-16-12-23/h4-12,15-16,22H,13-14,17-19H2,1-3H3
InChIKeyRQLHTNYFUOWVBE-UHFFFAOYSA-N
XLogP6.24
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.58
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2,3-dimethylphenyl)methyl]piperidin-4-yl]-1-methyl-2-pyridin-4-ylindole?
The IUPAC name of 3-[1-[(2,3-dimethylphenyl)methyl]piperidin-4-yl]-1-methyl-2-pyridin-4-ylindole (CID 91313844) is 3-[1-[(2,3-dimethylphenyl)methyl]piperidin-4-yl]-1-methyl-2-pyridin-4-ylindole.
What is the SMILES notation for 3-[1-[(2,3-dimethylphenyl)methyl]piperidin-4-yl]-1-methyl-2-pyridin-4-ylindole?
The canonical SMILES for 3-[1-[(2,3-dimethylphenyl)methyl]piperidin-4-yl]-1-methyl-2-pyridin-4-ylindole is Cc1cccc(CN2CCC(c3c(-c4ccncc4)n(C)c4ccccc34)CC2)c1C.
What is the InChIKey of 3-[1-[(2,3-dimethylphenyl)methyl]piperidin-4-yl]-1-methyl-2-pyridin-4-ylindole?
The InChIKey is RQLHTNYFUOWVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3/c1-20-7-6-8-24(21(20)2)19-31-17-13-22(14-18-31)27-25-9-4-5-10-26(25)30(3)28(27)23-11-15-29-16-12-23/h4-12,15-16,22H,13-14,17-19H2,1-3H3.
What are the key properties of 3-[1-[(2,3-dimethylphenyl)methyl]piperidin-4-yl]-1-methyl-2-pyridin-4-ylindole?
3-[1-[(2,3-dimethylphenyl)methyl]piperidin-4-yl]-1-methyl-2-pyridin-4-ylindole has a molecular weight of 409.58 g/mol, XLogP of 6.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2,3-dimethylphenyl)methyl]piperidin-4-yl]-1-methyl-2-pyridin-4-ylindole is sourced from PubChem (CID 91313844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).