5-[(E)-2-fluoro-1,2-diphenylethenyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole

C27H25FN2 — CID 59455193

IUPAC5-[(E)-2-fluoro-1,2-diphenylethenyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCc1ccc2c(c1)c1c(n2/C(=C(/F)c2ccccc2)c2ccccc2)CCN(C)C1
InChIInChI=1S/C27H25FN2/c1-19-13-14-24-22(17-19)23-18-29(2)16-15-25(23)30(24)27(21-11-7-4-8-12-21)26(28)20-9-5-3-6-10-20/h3-14,17H,15-16,18H2,1-2H3/b27-26+
InChIKeyRKGNBVCWMUWAHF-CYYJNZCTSA-N
MW396.51 g/mol
LogP6.28
Rot. Bonds3

About 5-[(E)-2-fluoro-1,2-diphenylethenyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole

5-[(E)-2-fluoro-1,2-diphenylethenyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 59455193) has the molecular formula C27H25FN2 and a molecular weight of 396.51 g/mol. Its IUPAC name is 5-[(E)-2-fluoro-1,2-diphenylethenyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name5-[(E)-2-fluoro-1,2-diphenylethenyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID59455193
Molecular FormulaC27H25FN2
Molecular Weight396.51 g/mol
Exact Mass396.20
IUPAC Name5-[(E)-2-fluoro-1,2-diphenylethenyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCc1ccc2c(c1)c1c(n2/C(=C(/F)c2ccccc2)c2ccccc2)CCN(C)C1
InChIInChI=1S/C27H25FN2/c1-19-13-14-24-22(17-19)23-18-29(2)16-15-25(23)30(24)27(21-11-7-4-8-12-21)26(28)20-9-5-3-6-10-20/h3-14,17H,15-16,18H2,1-2H3/b27-26+
InChIKeyRKGNBVCWMUWAHF-CYYJNZCTSA-N
XLogP6.28
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.51
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-fluoro-1,2-diphenylethenyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 5-[(E)-2-fluoro-1,2-diphenylethenyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 59455193) is 5-[(E)-2-fluoro-1,2-diphenylethenyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 5-[(E)-2-fluoro-1,2-diphenylethenyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 5-[(E)-2-fluoro-1,2-diphenylethenyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole is Cc1ccc2c(c1)c1c(n2/C(=C(/F)c2ccccc2)c2ccccc2)CCN(C)C1.
What is the InChIKey of 5-[(E)-2-fluoro-1,2-diphenylethenyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is RKGNBVCWMUWAHF-CYYJNZCTSA-N. The full InChI is InChI=1S/C27H25FN2/c1-19-13-14-24-22(17-19)23-18-29(2)16-15-25(23)30(24)27(21-11-7-4-8-12-21)26(28)20-9-5-3-6-10-20/h3-14,17H,15-16,18H2,1-2H3/b27-26+.
What are the key properties of 5-[(E)-2-fluoro-1,2-diphenylethenyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
5-[(E)-2-fluoro-1,2-diphenylethenyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 396.51 g/mol, XLogP of 6.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-fluoro-1,2-diphenylethenyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 59455193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).