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

C34H39IN2O4 — CID 135060327

IUPACbis(2-methylpropyl) 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)OCC(C)C)c3c2c2ccccc2n3C(=O)OCC(C)C)cc1
InChIInChI=1S/C34H39IN2O4/c1-21(2)19-40-33(38)36-27-14-10-9-13-26(27)29-28(24-17-15-23(5)16-18-24)30(35)31(25-11-7-6-8-12-25)37(32(29)36)34(39)41-20-22(3)4/h9-11,13-18,21-22,28H,6-8,12,19-20H2,1-5H3
InChIKeyHYFOIJSUHDWFJY-UHFFFAOYSA-N
MW666.60 g/mol
LogP9.48
Rot. Bonds6

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

bis(2-methylpropyl) 2-(cyclohexen-1-yl)-3-iodo-4-(4-methylphenyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate (PubChem CID 135060327) has the molecular formula C34H39IN2O4 and a molecular weight of 666.60 g/mol. Its IUPAC name is bis(2-methylpropyl) 2-(cyclohexen-1-yl)-3-iodo-4-(4-methylphenyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylpropyl) 2-(cyclohexen-1-yl)-3-iodo-4-(4-methylphenyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate
PubChem CID135060327
Molecular FormulaC34H39IN2O4
Molecular Weight666.60 g/mol
Exact Mass666.20
IUPAC Namebis(2-methylpropyl) 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)OCC(C)C)c3c2c2ccccc2n3C(=O)OCC(C)C)cc1
InChIInChI=1S/C34H39IN2O4/c1-21(2)19-40-33(38)36-27-14-10-9-13-26(27)29-28(24-17-15-23(5)16-18-24)30(35)31(25-11-7-6-8-12-25)37(32(29)36)34(39)41-20-22(3)4/h9-11,13-18,21-22,28H,6-8,12,19-20H2,1-5H3
InChIKeyHYFOIJSUHDWFJY-UHFFFAOYSA-N
XLogP9.48
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.60
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 2-(cyclohexen-1-yl)-3-iodo-4-(4-methylphenyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate?
The IUPAC name of bis(2-methylpropyl) 2-(cyclohexen-1-yl)-3-iodo-4-(4-methylphenyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate (CID 135060327) is bis(2-methylpropyl) 2-(cyclohexen-1-yl)-3-iodo-4-(4-methylphenyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate.
What is the SMILES notation for bis(2-methylpropyl) 2-(cyclohexen-1-yl)-3-iodo-4-(4-methylphenyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate?
The canonical SMILES for bis(2-methylpropyl) 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)OCC(C)C)c3c2c2ccccc2n3C(=O)OCC(C)C)cc1.
What is the InChIKey of bis(2-methylpropyl) 2-(cyclohexen-1-yl)-3-iodo-4-(4-methylphenyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate?
The InChIKey is HYFOIJSUHDWFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39IN2O4/c1-21(2)19-40-33(38)36-27-14-10-9-13-26(27)29-28(24-17-15-23(5)16-18-24)30(35)31(25-11-7-6-8-12-25)37(32(29)36)34(39)41-20-22(3)4/h9-11,13-18,21-22,28H,6-8,12,19-20H2,1-5H3.
What are the key properties of bis(2-methylpropyl) 2-(cyclohexen-1-yl)-3-iodo-4-(4-methylphenyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate?
bis(2-methylpropyl) 2-(cyclohexen-1-yl)-3-iodo-4-(4-methylphenyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate has a molecular weight of 666.60 g/mol, XLogP of 9.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 2-(cyclohexen-1-yl)-3-iodo-4-(4-methylphenyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate is sourced from PubChem (CID 135060327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).