1-benzyl-3-[N-[bis(dimethylamino)phosphoryl]-4-methoxyanilino]-3H-indol-2-one

C26H31N4O3P — CID 73334570

IUPAC1-benzyl-3-[N-[bis(dimethylamino)phosphoryl]-4-methoxyanilino]-3H-indol-2-one
SMILESCOc1ccc(N(C2C(=O)N(Cc3ccccc3)c3ccccc32)P(=O)(N(C)C)N(C)C)cc1
InChIInChI=1S/C26H31N4O3P/c1-27(2)34(32,28(3)4)30(21-15-17-22(33-5)18-16-21)25-23-13-9-10-14-24(23)29(26(25)31)19-20-11-7-6-8-12-20/h6-18,25H,19H2,1-5H3
InChIKeyOMJJJPYIAXPVNH-UHFFFAOYSA-N
MW478.53 g/mol
LogP5.02
Rot. Bonds8

About 1-benzyl-3-[N-[bis(dimethylamino)phosphoryl]-4-methoxyanilino]-3H-indol-2-one

1-benzyl-3-[N-[bis(dimethylamino)phosphoryl]-4-methoxyanilino]-3H-indol-2-one (PubChem CID 73334570) has the molecular formula C26H31N4O3P and a molecular weight of 478.53 g/mol. Its IUPAC name is 1-benzyl-3-[N-[bis(dimethylamino)phosphoryl]-4-methoxyanilino]-3H-indol-2-one.

Molecular Properties

Compound Name1-benzyl-3-[N-[bis(dimethylamino)phosphoryl]-4-methoxyanilino]-3H-indol-2-one
PubChem CID73334570
Molecular FormulaC26H31N4O3P
Molecular Weight478.53 g/mol
Exact Mass478.21
IUPAC Name1-benzyl-3-[N-[bis(dimethylamino)phosphoryl]-4-methoxyanilino]-3H-indol-2-one
SMILESCOc1ccc(N(C2C(=O)N(Cc3ccccc3)c3ccccc32)P(=O)(N(C)C)N(C)C)cc1
InChIInChI=1S/C26H31N4O3P/c1-27(2)34(32,28(3)4)30(21-15-17-22(33-5)18-16-21)25-23-13-9-10-14-24(23)29(26(25)31)19-20-11-7-6-8-12-20/h6-18,25H,19H2,1-5H3
InChIKeyOMJJJPYIAXPVNH-UHFFFAOYSA-N
XLogP5.02
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.53
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methoxyphenyl)methyl]-3-pyrrol-1-yl-3H-indol-2-one
CID 71728903
1-benzyl-3-methoxy-3H-indol-2-one
CID 134908410
(7R)-7-amino-5-[(4-methoxyphenyl)methyl]-7H-benzo[d][1]benzazepin-6-one
CID 69040290
3,4-dihydroxy-1-[(4-methoxyphenyl)methyl]-3H-quinoxalin-2-one
CID 70055125
3-amino-1-[(3-methoxyphenyl)methyl]-3H-indol-2-one
CID 43254974
(3R)-3-benzyl-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 2176488
N-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)methyl]-N-(4-methoxyphenyl)acetamide
CID 3098052
4-[(4-methoxyphenyl)methyl]-1,4-benzoxazin-3-one
CID 1431724
4-benzyl-7-methoxy-2-methyl-1,4-benzothiazin-3-one
CID 126471107
1-benzyl-3-[(4-methoxyphenyl)methylidenehydrazinylidene]indol-2-one
CID 5116562
1-benzyl-3-butyl-3H-indol-2-one
CID 134908411
(1S,2R,6R,7S)-4-benzyl-10-[bis(4-methoxyphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98161431

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[N-[bis(dimethylamino)phosphoryl]-4-methoxyanilino]-3H-indol-2-one?
The IUPAC name of 1-benzyl-3-[N-[bis(dimethylamino)phosphoryl]-4-methoxyanilino]-3H-indol-2-one (CID 73334570) is 1-benzyl-3-[N-[bis(dimethylamino)phosphoryl]-4-methoxyanilino]-3H-indol-2-one.
What is the SMILES notation for 1-benzyl-3-[N-[bis(dimethylamino)phosphoryl]-4-methoxyanilino]-3H-indol-2-one?
The canonical SMILES for 1-benzyl-3-[N-[bis(dimethylamino)phosphoryl]-4-methoxyanilino]-3H-indol-2-one is COc1ccc(N(C2C(=O)N(Cc3ccccc3)c3ccccc32)P(=O)(N(C)C)N(C)C)cc1.
What is the InChIKey of 1-benzyl-3-[N-[bis(dimethylamino)phosphoryl]-4-methoxyanilino]-3H-indol-2-one?
The InChIKey is OMJJJPYIAXPVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N4O3P/c1-27(2)34(32,28(3)4)30(21-15-17-22(33-5)18-16-21)25-23-13-9-10-14-24(23)29(26(25)31)19-20-11-7-6-8-12-20/h6-18,25H,19H2,1-5H3.
What are the key properties of 1-benzyl-3-[N-[bis(dimethylamino)phosphoryl]-4-methoxyanilino]-3H-indol-2-one?
1-benzyl-3-[N-[bis(dimethylamino)phosphoryl]-4-methoxyanilino]-3H-indol-2-one has a molecular weight of 478.53 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[N-[bis(dimethylamino)phosphoryl]-4-methoxyanilino]-3H-indol-2-one is sourced from PubChem (CID 73334570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).