2-(3,4-dimethoxyphenyl)-3-methyl-5-[1-[(1-methylpiperidin-2-yl)methyl]piperidin-4-yl]-1H-indole

C29H39N3O2 — CID 134230206

IUPAC2-(3,4-dimethoxyphenyl)-3-methyl-5-[1-[(1-methylpiperidin-2-yl)methyl]piperidin-4-yl]-1H-indole
SMILESCOc1ccc(-c2[nH]c3ccc(C4CCN(CC5CCCCN5C)CC4)cc3c2C)cc1OC
InChIInChI=1S/C29H39N3O2/c1-20-25-17-22(21-12-15-32(16-13-21)19-24-7-5-6-14-31(24)2)8-10-26(25)30-29(20)23-9-11-27(33-3)28(18-23)34-4/h8-11,17-18,21,24,30H,5-7,12-16,19H2,1-4H3
InChIKeyWWGKZAKCINYBAU-UHFFFAOYSA-N
MW461.65 g/mol
LogP5.82
Rot. Bonds6

About 2-(3,4-dimethoxyphenyl)-3-methyl-5-[1-[(1-methylpiperidin-2-yl)methyl]piperidin-4-yl]-1H-indole

2-(3,4-dimethoxyphenyl)-3-methyl-5-[1-[(1-methylpiperidin-2-yl)methyl]piperidin-4-yl]-1H-indole (PubChem CID 134230206) has the molecular formula C29H39N3O2 and a molecular weight of 461.65 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-3-methyl-5-[1-[(1-methylpiperidin-2-yl)methyl]piperidin-4-yl]-1H-indole.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-3-methyl-5-[1-[(1-methylpiperidin-2-yl)methyl]piperidin-4-yl]-1H-indole
PubChem CID134230206
Molecular FormulaC29H39N3O2
Molecular Weight461.65 g/mol
Exact Mass461.30
IUPAC Name2-(3,4-dimethoxyphenyl)-3-methyl-5-[1-[(1-methylpiperidin-2-yl)methyl]piperidin-4-yl]-1H-indole
SMILESCOc1ccc(-c2[nH]c3ccc(C4CCN(CC5CCCCN5C)CC4)cc3c2C)cc1OC
InChIInChI=1S/C29H39N3O2/c1-20-25-17-22(21-12-15-32(16-13-21)19-24-7-5-6-14-31(24)2)8-10-26(25)30-29(20)23-9-11-27(33-3)28(18-23)34-4/h8-11,17-18,21,24,30H,5-7,12-16,19H2,1-4H3
InChIKeyWWGKZAKCINYBAU-UHFFFAOYSA-N
XLogP5.82
TPSA40.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.65
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-3-methyl-5-[1-[(1-methylpiperidin-2-yl)methyl]piperidin-4-yl]-1H-indole?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-3-methyl-5-[1-[(1-methylpiperidin-2-yl)methyl]piperidin-4-yl]-1H-indole (CID 134230206) is 2-(3,4-dimethoxyphenyl)-3-methyl-5-[1-[(1-methylpiperidin-2-yl)methyl]piperidin-4-yl]-1H-indole.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-3-methyl-5-[1-[(1-methylpiperidin-2-yl)methyl]piperidin-4-yl]-1H-indole?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-3-methyl-5-[1-[(1-methylpiperidin-2-yl)methyl]piperidin-4-yl]-1H-indole is COc1ccc(-c2[nH]c3ccc(C4CCN(CC5CCCCN5C)CC4)cc3c2C)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-3-methyl-5-[1-[(1-methylpiperidin-2-yl)methyl]piperidin-4-yl]-1H-indole?
The InChIKey is WWGKZAKCINYBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O2/c1-20-25-17-22(21-12-15-32(16-13-21)19-24-7-5-6-14-31(24)2)8-10-26(25)30-29(20)23-9-11-27(33-3)28(18-23)34-4/h8-11,17-18,21,24,30H,5-7,12-16,19H2,1-4H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-3-methyl-5-[1-[(1-methylpiperidin-2-yl)methyl]piperidin-4-yl]-1H-indole?
2-(3,4-dimethoxyphenyl)-3-methyl-5-[1-[(1-methylpiperidin-2-yl)methyl]piperidin-4-yl]-1H-indole has a molecular weight of 461.65 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-3-methyl-5-[1-[(1-methylpiperidin-2-yl)methyl]piperidin-4-yl]-1H-indole is sourced from PubChem (CID 134230206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).