6-chloro-2-[(3E)-6-methylhepta-1,3,5-trien-4-yl]-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridine

C27H23ClN2 — CID 144700420

IUPAC6-chloro-2-[(3E)-6-methylhepta-1,3,5-trien-4-yl]-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridine
SMILESC=C/C=C(\C=C(C)C)c1cc2nc(-c3ccc(-c4ccccc4)cc3)c(Cl)cc2[nH]1
InChIInChI=1S/C27H23ClN2/c1-4-8-22(15-18(2)3)24-17-26-25(29-24)16-23(28)27(30-26)21-13-11-20(12-14-21)19-9-6-5-7-10-19/h4-17,29H,1H2,2-3H3/b22-8+
InChIKeyMXWWUEIRGNAKNU-GZIVZEMBSA-N
MW410.95 g/mol
LogP8.09
Rot. Bonds5

About 6-chloro-2-[(3E)-6-methylhepta-1,3,5-trien-4-yl]-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridine

6-chloro-2-[(3E)-6-methylhepta-1,3,5-trien-4-yl]-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridine (PubChem CID 144700420) has the molecular formula C27H23ClN2 and a molecular weight of 410.95 g/mol. Its IUPAC name is 6-chloro-2-[(3E)-6-methylhepta-1,3,5-trien-4-yl]-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name6-chloro-2-[(3E)-6-methylhepta-1,3,5-trien-4-yl]-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridine
PubChem CID144700420
Molecular FormulaC27H23ClN2
Molecular Weight410.95 g/mol
Exact Mass410.15
IUPAC Name6-chloro-2-[(3E)-6-methylhepta-1,3,5-trien-4-yl]-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridine
SMILESC=C/C=C(\C=C(C)C)c1cc2nc(-c3ccc(-c4ccccc4)cc3)c(Cl)cc2[nH]1
InChIInChI=1S/C27H23ClN2/c1-4-8-22(15-18(2)3)24-17-26-25(29-24)16-23(28)27(30-26)21-13-11-20(12-14-21)19-9-6-5-7-10-19/h4-17,29H,1H2,2-3H3/b22-8+
InChIKeyMXWWUEIRGNAKNU-GZIVZEMBSA-N
XLogP8.09
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.95
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(3E)-6-methylhepta-1,3,5-trien-4-yl]-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridine?
The IUPAC name of 6-chloro-2-[(3E)-6-methylhepta-1,3,5-trien-4-yl]-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridine (CID 144700420) is 6-chloro-2-[(3E)-6-methylhepta-1,3,5-trien-4-yl]-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 6-chloro-2-[(3E)-6-methylhepta-1,3,5-trien-4-yl]-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridine?
The canonical SMILES for 6-chloro-2-[(3E)-6-methylhepta-1,3,5-trien-4-yl]-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridine is C=C/C=C(\C=C(C)C)c1cc2nc(-c3ccc(-c4ccccc4)cc3)c(Cl)cc2[nH]1.
What is the InChIKey of 6-chloro-2-[(3E)-6-methylhepta-1,3,5-trien-4-yl]-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridine?
The InChIKey is MXWWUEIRGNAKNU-GZIVZEMBSA-N. The full InChI is InChI=1S/C27H23ClN2/c1-4-8-22(15-18(2)3)24-17-26-25(29-24)16-23(28)27(30-26)21-13-11-20(12-14-21)19-9-6-5-7-10-19/h4-17,29H,1H2,2-3H3/b22-8+.
What are the key properties of 6-chloro-2-[(3E)-6-methylhepta-1,3,5-trien-4-yl]-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridine?
6-chloro-2-[(3E)-6-methylhepta-1,3,5-trien-4-yl]-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridine has a molecular weight of 410.95 g/mol, XLogP of 8.09, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(3E)-6-methylhepta-1,3,5-trien-4-yl]-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 144700420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).