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

C132H98F3N9O5 — CID 160885559

IUPAC1-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
SMILESCOCCN1C(=O)c2cccc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc1c23.O=C1c2cccc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc(c23)N1CC(F)(F)F.O=C1c2cccc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc(c23)N1Cc1ccccc1.[C-]#[N+]CCCN1C(=O)c2cccc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc1c23
InChIInChI=1S/C36H26N2O.C33H25N3O.C32H26N2O2.C31H21F3N2O/c39-36-33-18-10-17-32-31(23-24-34(35(32)33)37(36)25-26-11-4-1-5-12-26)27-19-21-30(22-20-27)38(28-13-6-2-7-14-28)29-15-8-3-9-16-29;1-34-22-9-23-35-31-21-20-28(29-14-8-15-30(32(29)31)33(35)37)24-16-18-27(19-17-24)36(25-10-4-2-5-11-25)26-12-6-3-7-13-26;1-36-22-21-33-30-20-19-27(28-13-8-14-29(31(28)30)32(33)35)23-15-17-26(18-16-23)34(24-9-4-2-5-10-24)25-11-6-3-7-12-25;32-31(33,34)20-35-28-19-18-25(26-12-7-13-27(29(26)28)30(35)37)21-14-16-24(17-15-21)36(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-24H,25H2;2-8,10-21H,9,22-23H2;2-20H,21-22H2,1H3;1-19H,20H2
InChIKeySNOWZMKKNFQNDI-UHFFFAOYSA-N
MW1947.29 g/mol
LogP33.47
Rot. Bonds25

About 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

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 (PubChem CID 160885559) has the molecular formula C132H98F3N9O5 and a molecular weight of 1947.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID160885559
Molecular FormulaC132H98F3N9O5
Molecular Weight1947.29 g/mol
Exact Mass1945.76
IUPAC Name1-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
SMILESCOCCN1C(=O)c2cccc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc1c23.O=C1c2cccc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc(c23)N1CC(F)(F)F.O=C1c2cccc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc(c23)N1Cc1ccccc1.[C-]#[N+]CCCN1C(=O)c2cccc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc1c23
InChIInChI=1S/C36H26N2O.C33H25N3O.C32H26N2O2.C31H21F3N2O/c39-36-33-18-10-17-32-31(23-24-34(35(32)33)37(36)25-26-11-4-1-5-12-26)27-19-21-30(22-20-27)38(28-13-6-2-7-14-28)29-15-8-3-9-16-29;1-34-22-9-23-35-31-21-20-28(29-14-8-15-30(32(29)31)33(35)37)24-16-18-27(19-17-24)36(25-10-4-2-5-11-25)26-12-6-3-7-13-26;1-36-22-21-33-30-20-19-27(28-13-8-14-29(31(28)30)32(33)35)23-15-17-26(18-16-23)34(24-9-4-2-5-10-24)25-11-6-3-7-12-25;32-31(33,34)20-35-28-19-18-25(26-12-7-13-27(29(26)28)30(35)37)21-14-16-24(17-15-21)36(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-24H,25H2;2-8,10-21H,9,22-23H2;2-20H,21-22H2,1H3;1-19H,20H2
InChIKeySNOWZMKKNFQNDI-UHFFFAOYSA-N
XLogP33.47
TPSA107.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms149
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001947.29
LogP ≤ 533.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCN1C(=O)c2cccc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc1c23.O=C1c2cccc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc(c23)N1CC(F)(F)F.O=C1c2cccc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc(c23)N1Cc1ccccc1.[C-]#[N+]CCCN1C(=O)c2cccc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc1c23.
What is the InChIKey of 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?
The InChIKey is SNOWZMKKNFQNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N2O.C33H25N3O.C32H26N2O2.C31H21F3N2O/c39-36-33-18-10-17-32-31(23-24-34(35(32)33)37(36)25-26-11-4-1-5-12-26)27-19-21-30(22-20-27)38(28-13-6-2-7-14-28)29-15-8-3-9-16-29;1-34-22-9-23-35-31-21-20-28(29-14-8-15-30(32(29)31)33(35)37)24-16-18-27(19-17-24)36(25-10-4-2-5-11-25)26-12-6-3-7-13-26;1-36-22-21-33-30-20-19-27(28-13-8-14-29(31(28)30)32(33)35)23-15-17-26(18-16-23)34(24-9-4-2-5-10-24)25-11-6-3-7-12-25;32-31(33,34)20-35-28-19-18-25(26-12-7-13-27(29(26)28)30(35)37)21-14-16-24(17-15-21)36(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-24H,25H2;2-8,10-21H,9,22-23H2;2-20H,21-22H2,1H3;1-19H,20H2.
What are the key properties of 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?
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 has a molecular weight of 1947.29 g/mol, XLogP of 33.47, 25 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160885559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).