1-(3-isocyanopropyl)-6-(4-methylphenyl)benzo[cd]indol-2-one

C22H18N2O — CID 58320729

IUPAC1-(3-isocyanopropyl)-6-(4-methylphenyl)benzo[cd]indol-2-one
SMILES[C-]#[N+]CCCN1C(=O)c2cccc3c(-c4ccc(C)cc4)ccc1c23
InChIInChI=1S/C22H18N2O/c1-15-7-9-16(10-8-15)17-11-12-20-21-18(17)5-3-6-19(21)22(25)24(20)14-4-13-23-2/h3,5-12H,4,13-14H2,1H3
InChIKeyZXOMEOONIPNMRB-UHFFFAOYSA-N
MW326.40 g/mol
LogP5.08
Rot. Bonds4

About 1-(3-isocyanopropyl)-6-(4-methylphenyl)benzo[cd]indol-2-one

1-(3-isocyanopropyl)-6-(4-methylphenyl)benzo[cd]indol-2-one (PubChem CID 58320729) has the molecular formula C22H18N2O and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-(3-isocyanopropyl)-6-(4-methylphenyl)benzo[cd]indol-2-one.

Molecular Properties

Compound Name1-(3-isocyanopropyl)-6-(4-methylphenyl)benzo[cd]indol-2-one
PubChem CID58320729
Molecular FormulaC22H18N2O
Molecular Weight326.40 g/mol
Exact Mass326.14
IUPAC Name1-(3-isocyanopropyl)-6-(4-methylphenyl)benzo[cd]indol-2-one
SMILES[C-]#[N+]CCCN1C(=O)c2cccc3c(-c4ccc(C)cc4)ccc1c23
InChIInChI=1S/C22H18N2O/c1-15-7-9-16(10-8-15)17-11-12-20-21-18(17)5-3-6-19(21)22(25)24(20)14-4-13-23-2/h3,5-12H,4,13-14H2,1H3
InChIKeyZXOMEOONIPNMRB-UHFFFAOYSA-N
XLogP5.08
TPSA24.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.40
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-6-[4-(N-phenylanilino)phenyl]benzo[cd]indol-2-one;1-(3-isocyanopropyl)-6-[4-(N-phenylanilino)phenyl]benzo[cd]indol-2-one;1-(2-methoxyethyl)-6-[4-(N-phenylanilino)phenyl]benzo[cd]indol-2-one;6-[4-(N-phenylanilino)phenyl]-1-(2,2,2-trifluoroethyl)benzo[cd]indol-2-one
CID 160885559
4-[6-(4-methoxyphenyl)-2-oxobenzo[cd]indol-1-yl]butanenitrile
CID 67819482
1-benzyl-6-phenylbenzo[cd]indol-2-one;1,6-diphenylbenzo[cd]indol-2-one;1-(3-isocyanopropyl)-6-phenylbenzo[cd]indol-2-one;1-(4-methoxyphenyl)-6-phenylbenzo[cd]indol-2-one;6-phenyl-1-[4-(trifluoromethyl)phenyl]benzo[cd]indol-2-one
CID 157304985
4-[2-oxo-6-[4-(N-phenylanilino)phenyl]benzo[cd]indol-1-yl]butanenitrile
CID 67819435
1-benzyl-6-[4-(trifluoromethyl)phenyl]benzo[cd]indol-2-one
CID 67819457
1-[3-(2-oxobenzo[cd]indol-1-yl)propyl]benzo[cd]indol-2-one
CID 15023408
N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-4-methylbenzamide
CID 3998958
1-ethyl-5-(4-methylphenyl)sulfonylbenzo[cd]indol-2-one
CID 22759572
1-(4-hydroxybutyl)benzo[cd]indol-2-one
CID 43509847
6,12-bis(5-hydroxypentyl)-6,12-diazatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7,13-trione
CID 101109209
5-(1,3-dioxo-2-pentylbenzo[de]isoquinolin-6-yl)-16-pentyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
CID 102021514
1-ethyl-N-[(4-methylphenyl)methyl]-2-oxobenzo[cd]indole-6-sulfonamide
CID 118200153

Frequently Asked Questions

What is the IUPAC name of 1-(3-isocyanopropyl)-6-(4-methylphenyl)benzo[cd]indol-2-one?
The IUPAC name of 1-(3-isocyanopropyl)-6-(4-methylphenyl)benzo[cd]indol-2-one (CID 58320729) is 1-(3-isocyanopropyl)-6-(4-methylphenyl)benzo[cd]indol-2-one.
What is the SMILES notation for 1-(3-isocyanopropyl)-6-(4-methylphenyl)benzo[cd]indol-2-one?
The canonical SMILES for 1-(3-isocyanopropyl)-6-(4-methylphenyl)benzo[cd]indol-2-one is [C-]#[N+]CCCN1C(=O)c2cccc3c(-c4ccc(C)cc4)ccc1c23.
What is the InChIKey of 1-(3-isocyanopropyl)-6-(4-methylphenyl)benzo[cd]indol-2-one?
The InChIKey is ZXOMEOONIPNMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O/c1-15-7-9-16(10-8-15)17-11-12-20-21-18(17)5-3-6-19(21)22(25)24(20)14-4-13-23-2/h3,5-12H,4,13-14H2,1H3.
What are the key properties of 1-(3-isocyanopropyl)-6-(4-methylphenyl)benzo[cd]indol-2-one?
1-(3-isocyanopropyl)-6-(4-methylphenyl)benzo[cd]indol-2-one has a molecular weight of 326.40 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-isocyanopropyl)-6-(4-methylphenyl)benzo[cd]indol-2-one is sourced from PubChem (CID 58320729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).