1-benzyl-3-(2,2-dimethylpropyl)-5-methyl-2-phenylindole

C27H29N — CID 11187749

IUPAC1-benzyl-3-(2,2-dimethylpropyl)-5-methyl-2-phenylindole
SMILESCc1ccc2c(c1)c(CC(C)(C)C)c(-c1ccccc1)n2Cc1ccccc1
InChIInChI=1S/C27H29N/c1-20-15-16-25-23(17-20)24(18-27(2,3)4)26(22-13-9-6-10-14-22)28(25)19-21-11-7-5-8-12-21/h5-17H,18-19H2,1-4H3
InChIKeyWWRYXNGHBBEEBP-UHFFFAOYSA-N
MW367.54 g/mol
LogP7.25
Rot. Bonds4

About 1-benzyl-3-(2,2-dimethylpropyl)-5-methyl-2-phenylindole

1-benzyl-3-(2,2-dimethylpropyl)-5-methyl-2-phenylindole (PubChem CID 11187749) has the molecular formula C27H29N and a molecular weight of 367.54 g/mol. Its IUPAC name is 1-benzyl-3-(2,2-dimethylpropyl)-5-methyl-2-phenylindole.

Molecular Properties

Compound Name1-benzyl-3-(2,2-dimethylpropyl)-5-methyl-2-phenylindole
PubChem CID11187749
Molecular FormulaC27H29N
Molecular Weight367.54 g/mol
Exact Mass367.23
IUPAC Name1-benzyl-3-(2,2-dimethylpropyl)-5-methyl-2-phenylindole
SMILESCc1ccc2c(c1)c(CC(C)(C)C)c(-c1ccccc1)n2Cc1ccccc1
InChIInChI=1S/C27H29N/c1-20-15-16-25-23(17-20)24(18-27(2,3)4)26(22-13-9-6-10-14-22)28(25)19-21-11-7-5-8-12-21/h5-17H,18-19H2,1-4H3
InChIKeyWWRYXNGHBBEEBP-UHFFFAOYSA-N
XLogP7.25
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.54
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2,2-dimethylpropyl)-5-methyl-2-phenylindole?
The IUPAC name of 1-benzyl-3-(2,2-dimethylpropyl)-5-methyl-2-phenylindole (CID 11187749) is 1-benzyl-3-(2,2-dimethylpropyl)-5-methyl-2-phenylindole.
What is the SMILES notation for 1-benzyl-3-(2,2-dimethylpropyl)-5-methyl-2-phenylindole?
The canonical SMILES for 1-benzyl-3-(2,2-dimethylpropyl)-5-methyl-2-phenylindole is Cc1ccc2c(c1)c(CC(C)(C)C)c(-c1ccccc1)n2Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-(2,2-dimethylpropyl)-5-methyl-2-phenylindole?
The InChIKey is WWRYXNGHBBEEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N/c1-20-15-16-25-23(17-20)24(18-27(2,3)4)26(22-13-9-6-10-14-22)28(25)19-21-11-7-5-8-12-21/h5-17H,18-19H2,1-4H3.
What are the key properties of 1-benzyl-3-(2,2-dimethylpropyl)-5-methyl-2-phenylindole?
1-benzyl-3-(2,2-dimethylpropyl)-5-methyl-2-phenylindole has a molecular weight of 367.54 g/mol, XLogP of 7.25, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2,2-dimethylpropyl)-5-methyl-2-phenylindole is sourced from PubChem (CID 11187749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).