1-but-3-enyl-3-cyclohexyl-7-ethenyl-4-methyl-2-phenylindole-6-carboxylic acid;1H-indole

C36H38N2O2 — CID 67375811

IUPAC1-but-3-enyl-3-cyclohexyl-7-ethenyl-4-methyl-2-phenylindole-6-carboxylic acid;1H-indole
SMILESC=CCCn1c(-c2ccccc2)c(C2CCCCC2)c2c(C)cc(C(=O)O)c(C=C)c21.c1ccc2[nH]ccc2c1
InChIInChI=1S/C28H31NO2.C8H7N/c1-4-6-17-29-26(21-15-11-8-12-16-21)25(20-13-9-7-10-14-20)24-19(3)18-23(28(30)31)22(5-2)27(24)29;1-2-4-8-7(3-1)5-6-9-8/h4-5,8,11-12,15-16,18,20H,1-2,6-7,9-10,13-14,17H2,3H3,(H,30,31);1-6,9H
InChIKeyAQBKAQJBXFZCMB-UHFFFAOYSA-N
MW530.71 g/mol
LogP9.75
Rot. Bonds7

About 1-but-3-enyl-3-cyclohexyl-7-ethenyl-4-methyl-2-phenylindole-6-carboxylic acid;1H-indole

1-but-3-enyl-3-cyclohexyl-7-ethenyl-4-methyl-2-phenylindole-6-carboxylic acid;1H-indole (PubChem CID 67375811) has the molecular formula C36H38N2O2 and a molecular weight of 530.71 g/mol. Its IUPAC name is 1-but-3-enyl-3-cyclohexyl-7-ethenyl-4-methyl-2-phenylindole-6-carboxylic acid;1H-indole.

Molecular Properties

Compound Name1-but-3-enyl-3-cyclohexyl-7-ethenyl-4-methyl-2-phenylindole-6-carboxylic acid;1H-indole
PubChem CID67375811
Molecular FormulaC36H38N2O2
Molecular Weight530.71 g/mol
Exact Mass530.29
IUPAC Name1-but-3-enyl-3-cyclohexyl-7-ethenyl-4-methyl-2-phenylindole-6-carboxylic acid;1H-indole
SMILESC=CCCn1c(-c2ccccc2)c(C2CCCCC2)c2c(C)cc(C(=O)O)c(C=C)c21.c1ccc2[nH]ccc2c1
InChIInChI=1S/C28H31NO2.C8H7N/c1-4-6-17-29-26(21-15-11-8-12-16-21)25(20-13-9-7-10-14-20)24-19(3)18-23(28(30)31)22(5-2)27(24)29;1-2-4-8-7(3-1)5-6-9-8/h4-5,8,11-12,15-16,18,20H,1-2,6-7,9-10,13-14,17H2,3H3,(H,30,31);1-6,9H
InChIKeyAQBKAQJBXFZCMB-UHFFFAOYSA-N
XLogP9.75
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 59.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-3-cyclohexyl-7-ethenyl-4-methyl-2-phenylindole-6-carboxylic acid;1H-indole?
The IUPAC name of 1-but-3-enyl-3-cyclohexyl-7-ethenyl-4-methyl-2-phenylindole-6-carboxylic acid;1H-indole (CID 67375811) is 1-but-3-enyl-3-cyclohexyl-7-ethenyl-4-methyl-2-phenylindole-6-carboxylic acid;1H-indole.
What is the SMILES notation for 1-but-3-enyl-3-cyclohexyl-7-ethenyl-4-methyl-2-phenylindole-6-carboxylic acid;1H-indole?
The canonical SMILES for 1-but-3-enyl-3-cyclohexyl-7-ethenyl-4-methyl-2-phenylindole-6-carboxylic acid;1H-indole is C=CCCn1c(-c2ccccc2)c(C2CCCCC2)c2c(C)cc(C(=O)O)c(C=C)c21.c1ccc2[nH]ccc2c1.
What is the InChIKey of 1-but-3-enyl-3-cyclohexyl-7-ethenyl-4-methyl-2-phenylindole-6-carboxylic acid;1H-indole?
The InChIKey is AQBKAQJBXFZCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO2.C8H7N/c1-4-6-17-29-26(21-15-11-8-12-16-21)25(20-13-9-7-10-14-20)24-19(3)18-23(28(30)31)22(5-2)27(24)29;1-2-4-8-7(3-1)5-6-9-8/h4-5,8,11-12,15-16,18,20H,1-2,6-7,9-10,13-14,17H2,3H3,(H,30,31);1-6,9H.
What are the key properties of 1-but-3-enyl-3-cyclohexyl-7-ethenyl-4-methyl-2-phenylindole-6-carboxylic acid;1H-indole?
1-but-3-enyl-3-cyclohexyl-7-ethenyl-4-methyl-2-phenylindole-6-carboxylic acid;1H-indole has a molecular weight of 530.71 g/mol, XLogP of 9.75, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-3-cyclohexyl-7-ethenyl-4-methyl-2-phenylindole-6-carboxylic acid;1H-indole is sourced from PubChem (CID 67375811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).