1-[4-[(1E)-1-hydroxybuta-1,3-dien-2-yl]phenyl]-5-methyl-2-oxopyrido[3,2-b]indole-3-carbonitrile

C23H17N3O2 — CID 142897864

IUPAC1-[4-[(1E)-1-hydroxybuta-1,3-dien-2-yl]phenyl]-5-methyl-2-oxopyrido[3,2-b]indole-3-carbonitrile
SMILESC=C/C(=C\O)c1ccc(-n2c(=O)c(C#N)cc3c2c2ccccc2n3C)cc1
InChIInChI=1S/C23H17N3O2/c1-3-15(14-27)16-8-10-18(11-9-16)26-22-19-6-4-5-7-20(19)25(2)21(22)12-17(13-24)23(26)28/h3-12,14,27H,1H2,2H3/b15-14+
InChIKeyOVPVNUNMOZZELX-CCEZHUSRSA-N
MW367.41 g/mol
LogP4.44
Rot. Bonds3

About 1-[4-[(1E)-1-hydroxybuta-1,3-dien-2-yl]phenyl]-5-methyl-2-oxopyrido[3,2-b]indole-3-carbonitrile

1-[4-[(1E)-1-hydroxybuta-1,3-dien-2-yl]phenyl]-5-methyl-2-oxopyrido[3,2-b]indole-3-carbonitrile (PubChem CID 142897864) has the molecular formula C23H17N3O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is 1-[4-[(1E)-1-hydroxybuta-1,3-dien-2-yl]phenyl]-5-methyl-2-oxopyrido[3,2-b]indole-3-carbonitrile.

Molecular Properties

Compound Name1-[4-[(1E)-1-hydroxybuta-1,3-dien-2-yl]phenyl]-5-methyl-2-oxopyrido[3,2-b]indole-3-carbonitrile
PubChem CID142897864
Molecular FormulaC23H17N3O2
Molecular Weight367.41 g/mol
Exact Mass367.13
IUPAC Name1-[4-[(1E)-1-hydroxybuta-1,3-dien-2-yl]phenyl]-5-methyl-2-oxopyrido[3,2-b]indole-3-carbonitrile
SMILESC=C/C(=C\O)c1ccc(-n2c(=O)c(C#N)cc3c2c2ccccc2n3C)cc1
InChIInChI=1S/C23H17N3O2/c1-3-15(14-27)16-8-10-18(11-9-16)26-22-19-6-4-5-7-20(19)25(2)21(22)12-17(13-24)23(26)28/h3-12,14,27H,1H2,2H3/b15-14+
InChIKeyOVPVNUNMOZZELX-CCEZHUSRSA-N
XLogP4.44
TPSA70.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-methyl-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile
CID 755493
1-(6-ethylsulfinyl-3-pyridinyl)-5-methyl-2-oxopyrido[3,2-b]indole-3-carbonitrile
CID 143136079
5-ethyl-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile
CID 10066953
9-(9-methylcarbazol-3-yl)carbazole-1,8-dicarbonitrile
CID 122501128
5-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile
CID 10389982
1-(6-chloro-3-pyridinyl)-8-methoxy-5-methyl-2-oxopyrido[3,2-b]indole-3-carbonitrile
CID 24812051
3-(5-tert-butyl-[1,2]oxazolo[4,5-b]pyridin-3-yl)-5-methyl-1-(4-nitrophenyl)pyrido[3,2-b]indol-2-one
CID 10074426
5-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile
CID 58988032
2-(9-methylcarbazol-3-yl)ethene-1,1,2-tricarbonitrile
CID 2827321
9-(9-methylcarbazol-3-yl)carbazole-1,6-dicarbonitrile
CID 122501086
4-(3-cyanoindol-1-yl)-2-hydroxybenzoic acid
CID 58437243
4-(3-cyanoindol-1-yl)-2-methoxybenzoic acid
CID 58437505

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1E)-1-hydroxybuta-1,3-dien-2-yl]phenyl]-5-methyl-2-oxopyrido[3,2-b]indole-3-carbonitrile?
The IUPAC name of 1-[4-[(1E)-1-hydroxybuta-1,3-dien-2-yl]phenyl]-5-methyl-2-oxopyrido[3,2-b]indole-3-carbonitrile (CID 142897864) is 1-[4-[(1E)-1-hydroxybuta-1,3-dien-2-yl]phenyl]-5-methyl-2-oxopyrido[3,2-b]indole-3-carbonitrile.
What is the SMILES notation for 1-[4-[(1E)-1-hydroxybuta-1,3-dien-2-yl]phenyl]-5-methyl-2-oxopyrido[3,2-b]indole-3-carbonitrile?
The canonical SMILES for 1-[4-[(1E)-1-hydroxybuta-1,3-dien-2-yl]phenyl]-5-methyl-2-oxopyrido[3,2-b]indole-3-carbonitrile is C=C/C(=C\O)c1ccc(-n2c(=O)c(C#N)cc3c2c2ccccc2n3C)cc1.
What is the InChIKey of 1-[4-[(1E)-1-hydroxybuta-1,3-dien-2-yl]phenyl]-5-methyl-2-oxopyrido[3,2-b]indole-3-carbonitrile?
The InChIKey is OVPVNUNMOZZELX-CCEZHUSRSA-N. The full InChI is InChI=1S/C23H17N3O2/c1-3-15(14-27)16-8-10-18(11-9-16)26-22-19-6-4-5-7-20(19)25(2)21(22)12-17(13-24)23(26)28/h3-12,14,27H,1H2,2H3/b15-14+.
What are the key properties of 1-[4-[(1E)-1-hydroxybuta-1,3-dien-2-yl]phenyl]-5-methyl-2-oxopyrido[3,2-b]indole-3-carbonitrile?
1-[4-[(1E)-1-hydroxybuta-1,3-dien-2-yl]phenyl]-5-methyl-2-oxopyrido[3,2-b]indole-3-carbonitrile has a molecular weight of 367.41 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1E)-1-hydroxybuta-1,3-dien-2-yl]phenyl]-5-methyl-2-oxopyrido[3,2-b]indole-3-carbonitrile is sourced from PubChem (CID 142897864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).