benzyl 2-(4-tert-butylphenyl)-3-iodo-4-(4-methylphenyl)pyrido[2,3-b]indole-9-carboxylate

C36H31IN2O2 — CID 135060341

IUPACbenzyl 2-(4-tert-butylphenyl)-3-iodo-4-(4-methylphenyl)pyrido[2,3-b]indole-9-carboxylate
SMILESCc1ccc(-c2c(I)c(-c3ccc(C(C)(C)C)cc3)nc3c2c2ccccc2n3C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C36H31IN2O2/c1-23-14-16-25(17-15-23)30-31-28-12-8-9-13-29(28)39(35(40)41-22-24-10-6-5-7-11-24)34(31)38-33(32(30)37)26-18-20-27(21-19-26)36(2,3)4/h5-21H,22H2,1-4H3
InChIKeySUABRCGONSRIJS-UHFFFAOYSA-N
MW650.56 g/mol
LogP9.92
Rot. Bonds4

About benzyl 2-(4-tert-butylphenyl)-3-iodo-4-(4-methylphenyl)pyrido[2,3-b]indole-9-carboxylate

benzyl 2-(4-tert-butylphenyl)-3-iodo-4-(4-methylphenyl)pyrido[2,3-b]indole-9-carboxylate (PubChem CID 135060341) has the molecular formula C36H31IN2O2 and a molecular weight of 650.56 g/mol. Its IUPAC name is benzyl 2-(4-tert-butylphenyl)-3-iodo-4-(4-methylphenyl)pyrido[2,3-b]indole-9-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(4-tert-butylphenyl)-3-iodo-4-(4-methylphenyl)pyrido[2,3-b]indole-9-carboxylate
PubChem CID135060341
Molecular FormulaC36H31IN2O2
Molecular Weight650.56 g/mol
Exact Mass650.14
IUPAC Namebenzyl 2-(4-tert-butylphenyl)-3-iodo-4-(4-methylphenyl)pyrido[2,3-b]indole-9-carboxylate
SMILESCc1ccc(-c2c(I)c(-c3ccc(C(C)(C)C)cc3)nc3c2c2ccccc2n3C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C36H31IN2O2/c1-23-14-16-25(17-15-23)30-31-28-12-8-9-13-29(28)39(35(40)41-22-24-10-6-5-7-11-24)34(31)38-33(32(30)37)26-18-20-27(21-19-26)36(2,3)4/h5-21H,22H2,1-4H3
InChIKeySUABRCGONSRIJS-UHFFFAOYSA-N
XLogP9.92
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.56
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl 2-(4-tert-butylphenyl)-3-iodo-4-(4-methylphenyl)pyrido[2,3-b]indole-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 3-methoxy-4-methyl-2,5-dioxo-1-benzazepine-1-carboxylate
CID 70092493
ethyl 3-(4-tert-butylphenyl)-1-[(3-hydroxyphenyl)methyl]indole-2-carboxylate
CID 59066129
(4-tert-butylphenyl)methyl 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 4317216
dibenzyl 2-(cyclohexen-1-yl)-3-iodo-4-(4-methylphenyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate
CID 135060338
benzyl 1-methyl-4,5-bis(4-methylphenyl)imidazole-2-carboxylate
CID 10272079
benzyl 2,2-difluoro-2-(4-methylphenyl)acetate
CID 170055273
(4-tert-butylphenyl)methyl 4-methylbenzoate
CID 926039
1-phenylmethoxycarbonylindole-3-carboxylate
CID 86198178
dibenzyl 4,5-dimethylimidazole-1,2-dicarboxylate
CID 134511478
benzyl 2-methyl-4-(4-methylphenyl)pyrrole-1-carboxylate
CID 102041280
3-(4-tert-butylphenyl)-1-[[3-(4-ethoxycarbonylpiperazin-1-yl)phenyl]methyl]indole-2-carboxylic acid
CID 24946221
ethyl 1-[(3-bromophenyl)methyl]-3-(4-tert-butylphenyl)indole-2-carboxylate
CID 59494010

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(4-tert-butylphenyl)-3-iodo-4-(4-methylphenyl)pyrido[2,3-b]indole-9-carboxylate?
The IUPAC name of benzyl 2-(4-tert-butylphenyl)-3-iodo-4-(4-methylphenyl)pyrido[2,3-b]indole-9-carboxylate (CID 135060341) is benzyl 2-(4-tert-butylphenyl)-3-iodo-4-(4-methylphenyl)pyrido[2,3-b]indole-9-carboxylate.
What is the SMILES notation for benzyl 2-(4-tert-butylphenyl)-3-iodo-4-(4-methylphenyl)pyrido[2,3-b]indole-9-carboxylate?
The canonical SMILES for benzyl 2-(4-tert-butylphenyl)-3-iodo-4-(4-methylphenyl)pyrido[2,3-b]indole-9-carboxylate is Cc1ccc(-c2c(I)c(-c3ccc(C(C)(C)C)cc3)nc3c2c2ccccc2n3C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 2-(4-tert-butylphenyl)-3-iodo-4-(4-methylphenyl)pyrido[2,3-b]indole-9-carboxylate?
The InChIKey is SUABRCGONSRIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31IN2O2/c1-23-14-16-25(17-15-23)30-31-28-12-8-9-13-29(28)39(35(40)41-22-24-10-6-5-7-11-24)34(31)38-33(32(30)37)26-18-20-27(21-19-26)36(2,3)4/h5-21H,22H2,1-4H3.
What are the key properties of benzyl 2-(4-tert-butylphenyl)-3-iodo-4-(4-methylphenyl)pyrido[2,3-b]indole-9-carboxylate?
benzyl 2-(4-tert-butylphenyl)-3-iodo-4-(4-methylphenyl)pyrido[2,3-b]indole-9-carboxylate has a molecular weight of 650.56 g/mol, XLogP of 9.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4-tert-butylphenyl)-3-iodo-4-(4-methylphenyl)pyrido[2,3-b]indole-9-carboxylate is sourced from PubChem (CID 135060341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).