ethyl 4-(2-bromophenyl)-3-iodo-6-methyl-2-pentylpyrido[2,3-b]indole-9-carboxylate

C26H26BrIN2O2 — CID 135059910

IUPACethyl 4-(2-bromophenyl)-3-iodo-6-methyl-2-pentylpyrido[2,3-b]indole-9-carboxylate
SMILESCCCCCc1nc2c(c(-c3ccccc3Br)c1I)c1cc(C)ccc1n2C(=O)OCC
InChIInChI=1S/C26H26BrIN2O2/c1-4-6-7-12-20-24(28)22(17-10-8-9-11-19(17)27)23-18-15-16(3)13-14-21(18)30(25(23)29-20)26(31)32-5-2/h8-11,13-15H,4-7,12H2,1-3H3
InChIKeyCQJIWHJSMRRZOM-UHFFFAOYSA-N
MW605.31 g/mol
LogP8.27
Rot. Bonds6

About ethyl 4-(2-bromophenyl)-3-iodo-6-methyl-2-pentylpyrido[2,3-b]indole-9-carboxylate

ethyl 4-(2-bromophenyl)-3-iodo-6-methyl-2-pentylpyrido[2,3-b]indole-9-carboxylate (PubChem CID 135059910) has the molecular formula C26H26BrIN2O2 and a molecular weight of 605.31 g/mol. Its IUPAC name is ethyl 4-(2-bromophenyl)-3-iodo-6-methyl-2-pentylpyrido[2,3-b]indole-9-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-bromophenyl)-3-iodo-6-methyl-2-pentylpyrido[2,3-b]indole-9-carboxylate
PubChem CID135059910
Molecular FormulaC26H26BrIN2O2
Molecular Weight605.31 g/mol
Exact Mass604.02
IUPAC Nameethyl 4-(2-bromophenyl)-3-iodo-6-methyl-2-pentylpyrido[2,3-b]indole-9-carboxylate
SMILESCCCCCc1nc2c(c(-c3ccccc3Br)c1I)c1cc(C)ccc1n2C(=O)OCC
InChIInChI=1S/C26H26BrIN2O2/c1-4-6-7-12-20-24(28)22(17-10-8-9-11-19(17)27)23-18-15-16(3)13-14-21(18)30(25(23)29-20)26(31)32-5-2/h8-11,13-15H,4-7,12H2,1-3H3
InChIKeyCQJIWHJSMRRZOM-UHFFFAOYSA-N
XLogP8.27
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.31
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-bromophenyl)-3-iodo-6-methyl-2-pentylpyrido[2,3-b]indole-9-carboxylate?
The IUPAC name of ethyl 4-(2-bromophenyl)-3-iodo-6-methyl-2-pentylpyrido[2,3-b]indole-9-carboxylate (CID 135059910) is ethyl 4-(2-bromophenyl)-3-iodo-6-methyl-2-pentylpyrido[2,3-b]indole-9-carboxylate.
What is the SMILES notation for ethyl 4-(2-bromophenyl)-3-iodo-6-methyl-2-pentylpyrido[2,3-b]indole-9-carboxylate?
The canonical SMILES for ethyl 4-(2-bromophenyl)-3-iodo-6-methyl-2-pentylpyrido[2,3-b]indole-9-carboxylate is CCCCCc1nc2c(c(-c3ccccc3Br)c1I)c1cc(C)ccc1n2C(=O)OCC.
What is the InChIKey of ethyl 4-(2-bromophenyl)-3-iodo-6-methyl-2-pentylpyrido[2,3-b]indole-9-carboxylate?
The InChIKey is CQJIWHJSMRRZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrIN2O2/c1-4-6-7-12-20-24(28)22(17-10-8-9-11-19(17)27)23-18-15-16(3)13-14-21(18)30(25(23)29-20)26(31)32-5-2/h8-11,13-15H,4-7,12H2,1-3H3.
What are the key properties of ethyl 4-(2-bromophenyl)-3-iodo-6-methyl-2-pentylpyrido[2,3-b]indole-9-carboxylate?
ethyl 4-(2-bromophenyl)-3-iodo-6-methyl-2-pentylpyrido[2,3-b]indole-9-carboxylate has a molecular weight of 605.31 g/mol, XLogP of 8.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-bromophenyl)-3-iodo-6-methyl-2-pentylpyrido[2,3-b]indole-9-carboxylate is sourced from PubChem (CID 135059910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).