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

C27H32N4O2 — CID 134230238

IUPAC2-(3,4-dimethoxyphenyl)-3-methyl-5-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]-1H-indole
SMILESCOc1ccc(-c2[nH]c3ccc(C4CCN(Cc5cncn5C)CC4)cc3c2C)cc1OC
InChIInChI=1S/C27H32N4O2/c1-18-23-13-20(19-9-11-31(12-10-19)16-22-15-28-17-30(22)2)5-7-24(23)29-27(18)21-6-8-25(32-3)26(14-21)33-4/h5-8,13-15,17,19,29H,9-12,16H2,1-4H3
InChIKeyLJLDNBDPARVBON-UHFFFAOYSA-N
MW444.58 g/mol
LogP5.27
Rot. Bonds6

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

2-(3,4-dimethoxyphenyl)-3-methyl-5-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]-1H-indole (PubChem CID 134230238) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-3-methyl-5-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]-1H-indole.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-3-methyl-5-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]-1H-indole
PubChem CID134230238
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name2-(3,4-dimethoxyphenyl)-3-methyl-5-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]-1H-indole
SMILESCOc1ccc(-c2[nH]c3ccc(C4CCN(Cc5cncn5C)CC4)cc3c2C)cc1OC
InChIInChI=1S/C27H32N4O2/c1-18-23-13-20(19-9-11-31(12-10-19)16-22-15-28-17-30(22)2)5-7-24(23)29-27(18)21-6-8-25(32-3)26(14-21)33-4/h5-8,13-15,17,19,29H,9-12,16H2,1-4H3
InChIKeyLJLDNBDPARVBON-UHFFFAOYSA-N
XLogP5.27
TPSA55.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-3-methyl-5-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]-1H-indole?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-3-methyl-5-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]-1H-indole (CID 134230238) is 2-(3,4-dimethoxyphenyl)-3-methyl-5-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]-1H-indole.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-3-methyl-5-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]-1H-indole?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-3-methyl-5-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]-1H-indole is COc1ccc(-c2[nH]c3ccc(C4CCN(Cc5cncn5C)CC4)cc3c2C)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-3-methyl-5-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]-1H-indole?
The InChIKey is LJLDNBDPARVBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-18-23-13-20(19-9-11-31(12-10-19)16-22-15-28-17-30(22)2)5-7-24(23)29-27(18)21-6-8-25(32-3)26(14-21)33-4/h5-8,13-15,17,19,29H,9-12,16H2,1-4H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-3-methyl-5-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]-1H-indole?
2-(3,4-dimethoxyphenyl)-3-methyl-5-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]-1H-indole has a molecular weight of 444.58 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-3-methyl-5-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]-1H-indole is sourced from PubChem (CID 134230238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).