2-[4-[[(5-diethoxyphosphoryl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-[2-(dimethylamino)ethyl]-N-methylacetamide

C33H42N5O7PS — CID 151354851

IUPAC2-[4-[[(5-diethoxyphosphoryl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-[2-(dimethylamino)ethyl]-N-methylacetamide
SMILESCCOP(=O)(OCC)c1ccc2[nH]c(O)c(/C(=N/c3ccc(N(CC(=O)N(C)CCN(C)C)S(C)(=O)=O)cc3)c3ccccc3)c2c1
InChIInChI=1S/C33H42N5O7PS/c1-7-44-46(41,45-8-2)27-18-19-29-28(22-27)31(33(40)35-29)32(24-12-10-9-11-13-24)34-25-14-16-26(17-15-25)38(47(6,42)43)23-30(39)37(5)21-20-36(3)4/h9-19,22,35,40H,7-8,20-21,23H2,1-6H3/b34-32+
InChIKeyQNLIXDCVHJYNBV-NWBJSICCSA-N
MW683.77 g/mol
LogP4.72
Rot. Bonds15

About 2-[4-[[(5-diethoxyphosphoryl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-[2-(dimethylamino)ethyl]-N-methylacetamide

2-[4-[[(5-diethoxyphosphoryl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-[2-(dimethylamino)ethyl]-N-methylacetamide (PubChem CID 151354851) has the molecular formula C33H42N5O7PS and a molecular weight of 683.77 g/mol. Its IUPAC name is 2-[4-[[(5-diethoxyphosphoryl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-[2-(dimethylamino)ethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[[(5-diethoxyphosphoryl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-[2-(dimethylamino)ethyl]-N-methylacetamide
PubChem CID151354851
Molecular FormulaC33H42N5O7PS
Molecular Weight683.77 g/mol
Exact Mass683.25
IUPAC Name2-[4-[[(5-diethoxyphosphoryl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-[2-(dimethylamino)ethyl]-N-methylacetamide
SMILESCCOP(=O)(OCC)c1ccc2[nH]c(O)c(/C(=N/c3ccc(N(CC(=O)N(C)CCN(C)C)S(C)(=O)=O)cc3)c3ccccc3)c2c1
InChIInChI=1S/C33H42N5O7PS/c1-7-44-46(41,45-8-2)27-18-19-29-28(22-27)31(33(40)35-29)32(24-12-10-9-11-13-24)34-25-14-16-26(17-15-25)38(47(6,42)43)23-30(39)37(5)21-20-36(3)4/h9-19,22,35,40H,7-8,20-21,23H2,1-6H3/b34-32+
InChIKeyQNLIXDCVHJYNBV-NWBJSICCSA-N
XLogP4.72
TPSA144.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.77
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N-[2-[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]ethyl]acetamide
CID 135621961
2-[4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide
CID 135585795
ethyl 3-[N-[4-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837991
methyl 3-[N-[4-[[2-(ethylamino)-2-oxoethyl]-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837775
2-[4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide
CID 135585772
methyl 3-[N-[4-[2-(dimethylamino)ethyl-propan-2-ylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837671
methyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135487835
ethyl 3-[N-[4-[3-(dimethylamino)propyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837875
ethyl 3-[N-[4-[2-(dimethylamino)ethyl-(furan-2-carbonyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837814
3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-5-carboxamide
CID 135415859
N-[2-(dimethylamino)ethyl]-4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzenesulfonamide
CID 135622091
N-[3-[N-[4-[ethylsulfonyl(methyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indol-5-yl]benzenesulfonamide
CID 135696664

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(5-diethoxyphosphoryl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-[2-(dimethylamino)ethyl]-N-methylacetamide?
The IUPAC name of 2-[4-[[(5-diethoxyphosphoryl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-[2-(dimethylamino)ethyl]-N-methylacetamide (CID 151354851) is 2-[4-[[(5-diethoxyphosphoryl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-[2-(dimethylamino)ethyl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[[(5-diethoxyphosphoryl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-[2-(dimethylamino)ethyl]-N-methylacetamide?
The canonical SMILES for 2-[4-[[(5-diethoxyphosphoryl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-[2-(dimethylamino)ethyl]-N-methylacetamide is CCOP(=O)(OCC)c1ccc2[nH]c(O)c(/C(=N/c3ccc(N(CC(=O)N(C)CCN(C)C)S(C)(=O)=O)cc3)c3ccccc3)c2c1.
What is the InChIKey of 2-[4-[[(5-diethoxyphosphoryl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-[2-(dimethylamino)ethyl]-N-methylacetamide?
The InChIKey is QNLIXDCVHJYNBV-NWBJSICCSA-N. The full InChI is InChI=1S/C33H42N5O7PS/c1-7-44-46(41,45-8-2)27-18-19-29-28(22-27)31(33(40)35-29)32(24-12-10-9-11-13-24)34-25-14-16-26(17-15-25)38(47(6,42)43)23-30(39)37(5)21-20-36(3)4/h9-19,22,35,40H,7-8,20-21,23H2,1-6H3/b34-32+.
What are the key properties of 2-[4-[[(5-diethoxyphosphoryl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-[2-(dimethylamino)ethyl]-N-methylacetamide?
2-[4-[[(5-diethoxyphosphoryl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-[2-(dimethylamino)ethyl]-N-methylacetamide has a molecular weight of 683.77 g/mol, XLogP of 4.72, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(5-diethoxyphosphoryl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-[2-(dimethylamino)ethyl]-N-methylacetamide is sourced from PubChem (CID 151354851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).