1-(4-methoxyphenyl)-2,2-bis(2-methyl-1H-indol-3-yl)ethanone

C27H24N2O2 — CID 1020492

IUPAC1-(4-methoxyphenyl)-2,2-bis(2-methyl-1H-indol-3-yl)ethanone
SMILESCOc1ccc(C(=O)C(c2c(C)[nH]c3ccccc23)c2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C27H24N2O2/c1-16-24(20-8-4-6-10-22(20)28-16)26(27(30)18-12-14-19(31-3)15-13-18)25-17(2)29-23-11-7-5-9-21(23)25/h4-15,26,28-29H,1-3H3
InChIKeyWBAWIHWZGDXMQN-UHFFFAOYSA-N
MW408.50 g/mol
LogP6.29
Rot. Bonds5

About 1-(4-methoxyphenyl)-2,2-bis(2-methyl-1H-indol-3-yl)ethanone

1-(4-methoxyphenyl)-2,2-bis(2-methyl-1H-indol-3-yl)ethanone (PubChem CID 1020492) has the molecular formula C27H24N2O2 and a molecular weight of 408.50 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2,2-bis(2-methyl-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2,2-bis(2-methyl-1H-indol-3-yl)ethanone
PubChem CID1020492
Molecular FormulaC27H24N2O2
Molecular Weight408.50 g/mol
Exact Mass408.18
IUPAC Name1-(4-methoxyphenyl)-2,2-bis(2-methyl-1H-indol-3-yl)ethanone
SMILESCOc1ccc(C(=O)C(c2c(C)[nH]c3ccccc23)c2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C27H24N2O2/c1-16-24(20-8-4-6-10-22(20)28-16)26(27(30)18-12-14-19(31-3)15-13-18)25-17(2)29-23-11-7-5-9-21(23)25/h4-15,26,28-29H,1-3H3
InChIKeyWBAWIHWZGDXMQN-UHFFFAOYSA-N
XLogP6.29
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2,2-bis(2-methyl-1H-indol-3-yl)ethanone?
The IUPAC name of 1-(4-methoxyphenyl)-2,2-bis(2-methyl-1H-indol-3-yl)ethanone (CID 1020492) is 1-(4-methoxyphenyl)-2,2-bis(2-methyl-1H-indol-3-yl)ethanone.
What is the SMILES notation for 1-(4-methoxyphenyl)-2,2-bis(2-methyl-1H-indol-3-yl)ethanone?
The canonical SMILES for 1-(4-methoxyphenyl)-2,2-bis(2-methyl-1H-indol-3-yl)ethanone is COc1ccc(C(=O)C(c2c(C)[nH]c3ccccc23)c2c(C)[nH]c3ccccc23)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2,2-bis(2-methyl-1H-indol-3-yl)ethanone?
The InChIKey is WBAWIHWZGDXMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O2/c1-16-24(20-8-4-6-10-22(20)28-16)26(27(30)18-12-14-19(31-3)15-13-18)25-17(2)29-23-11-7-5-9-21(23)25/h4-15,26,28-29H,1-3H3.
What are the key properties of 1-(4-methoxyphenyl)-2,2-bis(2-methyl-1H-indol-3-yl)ethanone?
1-(4-methoxyphenyl)-2,2-bis(2-methyl-1H-indol-3-yl)ethanone has a molecular weight of 408.50 g/mol, XLogP of 6.29, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2,2-bis(2-methyl-1H-indol-3-yl)ethanone is sourced from PubChem (CID 1020492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).