1-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]-3-carbazol-9-yl-[1]benzofuro[2,3-c]pyridine

C36H25N3O — CID 134223583

IUPAC1-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]-3-carbazol-9-yl-[1]benzofuro[2,3-c]pyridine
SMILESC=C/C=C\c1c(C)c2ccccc2n1-c1nc(-n2c3ccccc3c3ccccc32)cc2c1oc1ccccc12
InChIInChI=1S/C36H25N3O/c1-3-4-17-29-23(2)24-13-5-9-18-30(24)39(29)36-35-28(27-16-8-12-21-33(27)40-35)22-34(37-36)38-31-19-10-6-14-25(31)26-15-7-11-20-32(26)38/h3-22H,1H2,2H3/b17-4-
InChIKeyNIOQCKNATJYTKU-INGKJJEOSA-N
MW515.62 g/mol
LogP9.53
Rot. Bonds4

About 1-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]-3-carbazol-9-yl-[1]benzofuro[2,3-c]pyridine

1-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]-3-carbazol-9-yl-[1]benzofuro[2,3-c]pyridine (PubChem CID 134223583) has the molecular formula C36H25N3O and a molecular weight of 515.62 g/mol. Its IUPAC name is 1-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]-3-carbazol-9-yl-[1]benzofuro[2,3-c]pyridine.

Molecular Properties

Compound Name1-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]-3-carbazol-9-yl-[1]benzofuro[2,3-c]pyridine
PubChem CID134223583
Molecular FormulaC36H25N3O
Molecular Weight515.62 g/mol
Exact Mass515.20
IUPAC Name1-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]-3-carbazol-9-yl-[1]benzofuro[2,3-c]pyridine
SMILESC=C/C=C\c1c(C)c2ccccc2n1-c1nc(-n2c3ccccc3c3ccccc32)cc2c1oc1ccccc12
InChIInChI=1S/C36H25N3O/c1-3-4-17-29-23(2)24-13-5-9-18-30(24)39(29)36-35-28(27-16-8-12-21-33(27)40-35)22-34(37-36)38-31-19-10-6-14-25(31)26-15-7-11-20-32(26)38/h3-22H,1H2,2H3/b17-4-
InChIKeyNIOQCKNATJYTKU-INGKJJEOSA-N
XLogP9.53
TPSA35.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.62
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]-3-carbazol-9-yl-[1]benzofuro[2,3-c]pyridine?
The IUPAC name of 1-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]-3-carbazol-9-yl-[1]benzofuro[2,3-c]pyridine (CID 134223583) is 1-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]-3-carbazol-9-yl-[1]benzofuro[2,3-c]pyridine.
What is the SMILES notation for 1-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]-3-carbazol-9-yl-[1]benzofuro[2,3-c]pyridine?
The canonical SMILES for 1-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]-3-carbazol-9-yl-[1]benzofuro[2,3-c]pyridine is C=C/C=C\c1c(C)c2ccccc2n1-c1nc(-n2c3ccccc3c3ccccc32)cc2c1oc1ccccc12.
What is the InChIKey of 1-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]-3-carbazol-9-yl-[1]benzofuro[2,3-c]pyridine?
The InChIKey is NIOQCKNATJYTKU-INGKJJEOSA-N. The full InChI is InChI=1S/C36H25N3O/c1-3-4-17-29-23(2)24-13-5-9-18-30(24)39(29)36-35-28(27-16-8-12-21-33(27)40-35)22-34(37-36)38-31-19-10-6-14-25(31)26-15-7-11-20-32(26)38/h3-22H,1H2,2H3/b17-4-.
What are the key properties of 1-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]-3-carbazol-9-yl-[1]benzofuro[2,3-c]pyridine?
1-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]-3-carbazol-9-yl-[1]benzofuro[2,3-c]pyridine has a molecular weight of 515.62 g/mol, XLogP of 9.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]-3-carbazol-9-yl-[1]benzofuro[2,3-c]pyridine is sourced from PubChem (CID 134223583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).