dibenzyl 2-(cyclohexen-1-yl)-3-iodo-4-(4-methylphenyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate

C40H35IN2O4 — CID 135060338

IUPACdibenzyl 2-(cyclohexen-1-yl)-3-iodo-4-(4-methylphenyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate
SMILESCc1ccc(C2C(I)=C(C3=CCCCC3)N(C(=O)OCc3ccccc3)c3c2c2ccccc2n3C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C40H35IN2O4/c1-27-21-23-30(24-22-27)34-35-32-19-11-12-20-33(32)42(39(44)46-25-28-13-5-2-6-14-28)38(35)43(37(36(34)41)31-17-9-4-10-18-31)40(45)47-26-29-15-7-3-8-16-29/h2-3,5-8,11-17,19-24,34H,4,9-10,18,25-26H2,1H3
InChIKeyBCPXRWBSUADJHN-UHFFFAOYSA-N
MW734.63 g/mol
LogP10.57
Rot. Bonds6

About dibenzyl 2-(cyclohexen-1-yl)-3-iodo-4-(4-methylphenyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate

dibenzyl 2-(cyclohexen-1-yl)-3-iodo-4-(4-methylphenyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate (PubChem CID 135060338) has the molecular formula C40H35IN2O4 and a molecular weight of 734.63 g/mol. Its IUPAC name is dibenzyl 2-(cyclohexen-1-yl)-3-iodo-4-(4-methylphenyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 2-(cyclohexen-1-yl)-3-iodo-4-(4-methylphenyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate
PubChem CID135060338
Molecular FormulaC40H35IN2O4
Molecular Weight734.63 g/mol
Exact Mass734.16
IUPAC Namedibenzyl 2-(cyclohexen-1-yl)-3-iodo-4-(4-methylphenyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate
SMILESCc1ccc(C2C(I)=C(C3=CCCCC3)N(C(=O)OCc3ccccc3)c3c2c2ccccc2n3C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C40H35IN2O4/c1-27-21-23-30(24-22-27)34-35-32-19-11-12-20-33(32)42(39(44)46-25-28-13-5-2-6-14-28)38(35)43(37(36(34)41)31-17-9-4-10-18-31)40(45)47-26-29-15-7-3-8-16-29/h2-3,5-8,11-17,19-24,34H,4,9-10,18,25-26H2,1H3
InChIKeyBCPXRWBSUADJHN-UHFFFAOYSA-N
XLogP10.57
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.63
LogP ≤ 510.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dibenzyl 2-(cyclohexen-1-yl)-3-iodo-4-(4-methylphenyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate with MolForge

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Related Compounds

benzyl 3-(4-methylphenyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 56693981
benzyl 2-(4-tert-butylphenyl)-3-iodo-4-(4-methylphenyl)pyrido[2,3-b]indole-9-carboxylate
CID 135060341
benzyl (2S)-4-cyclobutylidene-2-(4-methylphenyl)piperidine-1-carboxylate
CID 172515472
benzyl 3-methoxy-4-methyl-2,5-dioxo-1-benzazepine-1-carboxylate
CID 70092493
benzyl 2-[(4-methylphenyl)methyl]piperidine-1-carboxylate
CID 101478635
benzyl 2-[2-(cyclohexen-1-yl)-5-methyl-1,3-oxazol-4-yl]acetate
CID 10990571
1-O-benzyl 2-O-methyl (2S,5R)-5-(4-methylphenyl)pyrrolidine-1,2-dicarboxylate
CID 25196147
N-[2-(cyclohexen-1-yl)ethyl]-N'-[(4-methylphenyl)methyl]propanediamide
CID 108942886
benzyl 2,2-difluoro-5-(4-methylphenyl)-6-azaspiro[2.5]octane-6-carboxylate
CID 176842241
benzyl 2-methyl-4-(4-methylphenyl)pyrrole-1-carboxylate
CID 102041280
benzyl 2H-azete-1-carboxylate
CID 140983848
N'-cycloheptyl-N-[(4-methylphenyl)methyl]propanediamide
CID 108945749

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-(cyclohexen-1-yl)-3-iodo-4-(4-methylphenyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate?
The IUPAC name of dibenzyl 2-(cyclohexen-1-yl)-3-iodo-4-(4-methylphenyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate (CID 135060338) is dibenzyl 2-(cyclohexen-1-yl)-3-iodo-4-(4-methylphenyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate.
What is the SMILES notation for dibenzyl 2-(cyclohexen-1-yl)-3-iodo-4-(4-methylphenyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate?
The canonical SMILES for dibenzyl 2-(cyclohexen-1-yl)-3-iodo-4-(4-methylphenyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate is Cc1ccc(C2C(I)=C(C3=CCCCC3)N(C(=O)OCc3ccccc3)c3c2c2ccccc2n3C(=O)OCc2ccccc2)cc1.
What is the InChIKey of dibenzyl 2-(cyclohexen-1-yl)-3-iodo-4-(4-methylphenyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate?
The InChIKey is BCPXRWBSUADJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35IN2O4/c1-27-21-23-30(24-22-27)34-35-32-19-11-12-20-33(32)42(39(44)46-25-28-13-5-2-6-14-28)38(35)43(37(36(34)41)31-17-9-4-10-18-31)40(45)47-26-29-15-7-3-8-16-29/h2-3,5-8,11-17,19-24,34H,4,9-10,18,25-26H2,1H3.
What are the key properties of dibenzyl 2-(cyclohexen-1-yl)-3-iodo-4-(4-methylphenyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate?
dibenzyl 2-(cyclohexen-1-yl)-3-iodo-4-(4-methylphenyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate has a molecular weight of 734.63 g/mol, XLogP of 10.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-(cyclohexen-1-yl)-3-iodo-4-(4-methylphenyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate is sourced from PubChem (CID 135060338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).