2-(3,4-dimethoxyphenyl)-5-[3-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]imidazol-4-yl]-3-propan-2-yl-1H-indole

C31H41N5O2 — CID 147459302

IUPAC2-(3,4-dimethoxyphenyl)-5-[3-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]imidazol-4-yl]-3-propan-2-yl-1H-indole
SMILESCOc1ccc(-c2[nH]c3ccc(-c4cnc(N5CCN(CC(C)C)CC5)n4C)cc3c2C(C)C)cc1OC
InChIInChI=1S/C31H41N5O2/c1-20(2)19-35-12-14-36(15-13-35)31-32-18-26(34(31)5)22-8-10-25-24(16-22)29(21(3)4)30(33-25)23-9-11-27(37-6)28(17-23)38-7/h8-11,16-18,20-21,33H,12-15,19H2,1-7H3
InChIKeyDZPQKGXQPZXTFF-UHFFFAOYSA-N
MW515.70 g/mol
LogP6.15
Rot. Bonds8

About 2-(3,4-dimethoxyphenyl)-5-[3-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]imidazol-4-yl]-3-propan-2-yl-1H-indole

2-(3,4-dimethoxyphenyl)-5-[3-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]imidazol-4-yl]-3-propan-2-yl-1H-indole (PubChem CID 147459302) has the molecular formula C31H41N5O2 and a molecular weight of 515.70 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-[3-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]imidazol-4-yl]-3-propan-2-yl-1H-indole.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-[3-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]imidazol-4-yl]-3-propan-2-yl-1H-indole
PubChem CID147459302
Molecular FormulaC31H41N5O2
Molecular Weight515.70 g/mol
Exact Mass515.33
IUPAC Name2-(3,4-dimethoxyphenyl)-5-[3-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]imidazol-4-yl]-3-propan-2-yl-1H-indole
SMILESCOc1ccc(-c2[nH]c3ccc(-c4cnc(N5CCN(CC(C)C)CC5)n4C)cc3c2C(C)C)cc1OC
InChIInChI=1S/C31H41N5O2/c1-20(2)19-35-12-14-36(15-13-35)31-32-18-26(34(31)5)22-8-10-25-24(16-22)29(21(3)4)30(33-25)23-9-11-27(37-6)28(17-23)38-7/h8-11,16-18,20-21,33H,12-15,19H2,1-7H3
InChIKeyDZPQKGXQPZXTFF-UHFFFAOYSA-N
XLogP6.15
TPSA58.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.70
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[3-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]imidazol-4-yl]-3-propan-2-yl-1H-indole?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[3-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]imidazol-4-yl]-3-propan-2-yl-1H-indole (CID 147459302) is 2-(3,4-dimethoxyphenyl)-5-[3-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]imidazol-4-yl]-3-propan-2-yl-1H-indole.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-[3-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]imidazol-4-yl]-3-propan-2-yl-1H-indole?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-[3-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]imidazol-4-yl]-3-propan-2-yl-1H-indole is COc1ccc(-c2[nH]c3ccc(-c4cnc(N5CCN(CC(C)C)CC5)n4C)cc3c2C(C)C)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-[3-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]imidazol-4-yl]-3-propan-2-yl-1H-indole?
The InChIKey is DZPQKGXQPZXTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O2/c1-20(2)19-35-12-14-36(15-13-35)31-32-18-26(34(31)5)22-8-10-25-24(16-22)29(21(3)4)30(33-25)23-9-11-27(37-6)28(17-23)38-7/h8-11,16-18,20-21,33H,12-15,19H2,1-7H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-[3-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]imidazol-4-yl]-3-propan-2-yl-1H-indole?
2-(3,4-dimethoxyphenyl)-5-[3-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]imidazol-4-yl]-3-propan-2-yl-1H-indole has a molecular weight of 515.70 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5-[3-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]imidazol-4-yl]-3-propan-2-yl-1H-indole is sourced from PubChem (CID 147459302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).