(E)-1-amino-5-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-4-(4-fluorophenyl)pent-4-en-2-one

C24H26FN3O — CID 70863043

IUPAC(E)-1-amino-5-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-4-(4-fluorophenyl)pent-4-en-2-one
SMILESCc1ccc2c(c1)c1c(n2/C=C(\CC(=O)CN)c2ccc(F)cc2)CCN(C)C1
InChIInChI=1S/C24H26FN3O/c1-16-3-8-23-21(11-16)22-15-27(2)10-9-24(22)28(23)14-18(12-20(29)13-26)17-4-6-19(25)7-5-17/h3-8,11,14H,9-10,12-13,15,26H2,1-2H3/b18-14+
InChIKeyAXBZMADWHIYSBW-NBVRZTHBSA-N
MW391.49 g/mol
LogP3.99
Rot. Bonds5

About (E)-1-amino-5-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-4-(4-fluorophenyl)pent-4-en-2-one

(E)-1-amino-5-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-4-(4-fluorophenyl)pent-4-en-2-one (PubChem CID 70863043) has the molecular formula C24H26FN3O and a molecular weight of 391.49 g/mol. Its IUPAC name is (E)-1-amino-5-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-4-(4-fluorophenyl)pent-4-en-2-one.

Molecular Properties

Compound Name(E)-1-amino-5-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-4-(4-fluorophenyl)pent-4-en-2-one
PubChem CID70863043
Molecular FormulaC24H26FN3O
Molecular Weight391.49 g/mol
Exact Mass391.21
IUPAC Name(E)-1-amino-5-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-4-(4-fluorophenyl)pent-4-en-2-one
SMILESCc1ccc2c(c1)c1c(n2/C=C(\CC(=O)CN)c2ccc(F)cc2)CCN(C)C1
InChIInChI=1S/C24H26FN3O/c1-16-3-8-23-21(11-16)22-15-27(2)10-9-24(22)28(23)14-18(12-20(29)13-26)17-4-6-19(25)7-5-17/h3-8,11,14H,9-10,12-13,15,26H2,1-2H3/b18-14+
InChIKeyAXBZMADWHIYSBW-NBVRZTHBSA-N
XLogP3.99
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (E)-1-amino-5-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-4-(4-fluorophenyl)pent-4-en-2-one?
The IUPAC name of (E)-1-amino-5-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-4-(4-fluorophenyl)pent-4-en-2-one (CID 70863043) is (E)-1-amino-5-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-4-(4-fluorophenyl)pent-4-en-2-one.
What is the SMILES notation for (E)-1-amino-5-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-4-(4-fluorophenyl)pent-4-en-2-one?
The canonical SMILES for (E)-1-amino-5-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-4-(4-fluorophenyl)pent-4-en-2-one is Cc1ccc2c(c1)c1c(n2/C=C(\CC(=O)CN)c2ccc(F)cc2)CCN(C)C1.
What is the InChIKey of (E)-1-amino-5-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-4-(4-fluorophenyl)pent-4-en-2-one?
The InChIKey is AXBZMADWHIYSBW-NBVRZTHBSA-N. The full InChI is InChI=1S/C24H26FN3O/c1-16-3-8-23-21(11-16)22-15-27(2)10-9-24(22)28(23)14-18(12-20(29)13-26)17-4-6-19(25)7-5-17/h3-8,11,14H,9-10,12-13,15,26H2,1-2H3/b18-14+.
What are the key properties of (E)-1-amino-5-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-4-(4-fluorophenyl)pent-4-en-2-one?
(E)-1-amino-5-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-4-(4-fluorophenyl)pent-4-en-2-one has a molecular weight of 391.49 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-amino-5-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-4-(4-fluorophenyl)pent-4-en-2-one is sourced from PubChem (CID 70863043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).