3,3-bis[2-methyl-4-(6-methylheptyl)-1H-indol-3-yl]-2-benzofuran-1-one

C42H52N2O2 — CID 21290374

IUPAC3,3-bis[2-methyl-4-(6-methylheptyl)-1H-indol-3-yl]-2-benzofuran-1-one
SMILESCc1[nH]c2cccc(CCCCCC(C)C)c2c1C1(c2c(C)[nH]c3cccc(CCCCCC(C)C)c23)OC(=O)c2ccccc21
InChIInChI=1S/C42H52N2O2/c1-27(2)17-9-7-11-19-31-21-15-25-35-37(31)39(29(5)43-35)42(34-24-14-13-23-33(34)41(45)46-42)40-30(6)44-36-26-16-22-32(38(36)40)20-12-8-10-18-28(3)4/h13-16,21-28,43-44H,7-12,17-20H2,1-6H3
InChIKeyHYCQEFPPYONANC-UHFFFAOYSA-N
MW616.89 g/mol
LogP11.25
Rot. Bonds14

About 3,3-bis[2-methyl-4-(6-methylheptyl)-1H-indol-3-yl]-2-benzofuran-1-one

3,3-bis[2-methyl-4-(6-methylheptyl)-1H-indol-3-yl]-2-benzofuran-1-one (PubChem CID 21290374) has the molecular formula C42H52N2O2 and a molecular weight of 616.89 g/mol. Its IUPAC name is 3,3-bis[2-methyl-4-(6-methylheptyl)-1H-indol-3-yl]-2-benzofuran-1-one.

Molecular Properties

Compound Name3,3-bis[2-methyl-4-(6-methylheptyl)-1H-indol-3-yl]-2-benzofuran-1-one
PubChem CID21290374
Molecular FormulaC42H52N2O2
Molecular Weight616.89 g/mol
Exact Mass616.40
IUPAC Name3,3-bis[2-methyl-4-(6-methylheptyl)-1H-indol-3-yl]-2-benzofuran-1-one
SMILESCc1[nH]c2cccc(CCCCCC(C)C)c2c1C1(c2c(C)[nH]c3cccc(CCCCCC(C)C)c23)OC(=O)c2ccccc21
InChIInChI=1S/C42H52N2O2/c1-27(2)17-9-7-11-19-31-21-15-25-35-37(31)39(29(5)43-35)42(34-24-14-13-23-33(34)41(45)46-42)40-30(6)44-36-26-16-22-32(38(36)40)20-12-8-10-18-28(3)4/h13-16,21-28,43-44H,7-12,17-20H2,1-6H3
InChIKeyHYCQEFPPYONANC-UHFFFAOYSA-N
XLogP11.25
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.89
LogP ≤ 511.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis[2-methyl-4-(6-methylheptyl)-1H-indol-3-yl]-2-benzofuran-1-one?
The IUPAC name of 3,3-bis[2-methyl-4-(6-methylheptyl)-1H-indol-3-yl]-2-benzofuran-1-one (CID 21290374) is 3,3-bis[2-methyl-4-(6-methylheptyl)-1H-indol-3-yl]-2-benzofuran-1-one.
What is the SMILES notation for 3,3-bis[2-methyl-4-(6-methylheptyl)-1H-indol-3-yl]-2-benzofuran-1-one?
The canonical SMILES for 3,3-bis[2-methyl-4-(6-methylheptyl)-1H-indol-3-yl]-2-benzofuran-1-one is Cc1[nH]c2cccc(CCCCCC(C)C)c2c1C1(c2c(C)[nH]c3cccc(CCCCCC(C)C)c23)OC(=O)c2ccccc21.
What is the InChIKey of 3,3-bis[2-methyl-4-(6-methylheptyl)-1H-indol-3-yl]-2-benzofuran-1-one?
The InChIKey is HYCQEFPPYONANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52N2O2/c1-27(2)17-9-7-11-19-31-21-15-25-35-37(31)39(29(5)43-35)42(34-24-14-13-23-33(34)41(45)46-42)40-30(6)44-36-26-16-22-32(38(36)40)20-12-8-10-18-28(3)4/h13-16,21-28,43-44H,7-12,17-20H2,1-6H3.
What are the key properties of 3,3-bis[2-methyl-4-(6-methylheptyl)-1H-indol-3-yl]-2-benzofuran-1-one?
3,3-bis[2-methyl-4-(6-methylheptyl)-1H-indol-3-yl]-2-benzofuran-1-one has a molecular weight of 616.89 g/mol, XLogP of 11.25, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[2-methyl-4-(6-methylheptyl)-1H-indol-3-yl]-2-benzofuran-1-one is sourced from PubChem (CID 21290374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).