methyl 3-[N-[4-[acetyl-[2-(dimethylamino)-2-oxoethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate

C29H28N4O5 — CID 135456052

IUPACmethyl 3-[N-[4-[acetyl-[2-(dimethylamino)-2-oxoethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(/C(=N/c3ccc(N(CC(=O)N(C)C)C(C)=O)cc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C29H28N4O5/c1-18(34)33(17-25(35)32(2)3)22-13-11-21(12-14-22)30-27(19-8-6-5-7-9-19)26-23-15-10-20(29(37)38-4)16-24(23)31-28(26)36/h5-16,31,36H,17H2,1-4H3/b30-27+
InChIKeyRIKRLQXEXINZIR-KDJFERLWSA-N
MW512.57 g/mol
LogP4.27
Rot. Bonds7

About methyl 3-[N-[4-[acetyl-[2-(dimethylamino)-2-oxoethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate

methyl 3-[N-[4-[acetyl-[2-(dimethylamino)-2-oxoethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate (PubChem CID 135456052) has the molecular formula C29H28N4O5 and a molecular weight of 512.57 g/mol. Its IUPAC name is methyl 3-[N-[4-[acetyl-[2-(dimethylamino)-2-oxoethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[N-[4-[acetyl-[2-(dimethylamino)-2-oxoethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
PubChem CID135456052
Molecular FormulaC29H28N4O5
Molecular Weight512.57 g/mol
Exact Mass512.21
IUPAC Namemethyl 3-[N-[4-[acetyl-[2-(dimethylamino)-2-oxoethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(/C(=N/c3ccc(N(CC(=O)N(C)C)C(C)=O)cc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C29H28N4O5/c1-18(34)33(17-25(35)32(2)3)22-13-11-21(12-14-22)30-27(19-8-6-5-7-9-19)26-23-15-10-20(29(37)38-4)16-24(23)31-28(26)36/h5-16,31,36H,17H2,1-4H3/b30-27+
InChIKeyRIKRLQXEXINZIR-KDJFERLWSA-N
XLogP4.27
TPSA115.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[N-[4-[acetyl-[2-(dimethylamino)-2-oxoethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
The IUPAC name of methyl 3-[N-[4-[acetyl-[2-(dimethylamino)-2-oxoethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate (CID 135456052) is methyl 3-[N-[4-[acetyl-[2-(dimethylamino)-2-oxoethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 3-[N-[4-[acetyl-[2-(dimethylamino)-2-oxoethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
The canonical SMILES for methyl 3-[N-[4-[acetyl-[2-(dimethylamino)-2-oxoethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate is COC(=O)c1ccc2c(/C(=N/c3ccc(N(CC(=O)N(C)C)C(C)=O)cc3)c3ccccc3)c(O)[nH]c2c1.
What is the InChIKey of methyl 3-[N-[4-[acetyl-[2-(dimethylamino)-2-oxoethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
The InChIKey is RIKRLQXEXINZIR-KDJFERLWSA-N. The full InChI is InChI=1S/C29H28N4O5/c1-18(34)33(17-25(35)32(2)3)22-13-11-21(12-14-22)30-27(19-8-6-5-7-9-19)26-23-15-10-20(29(37)38-4)16-24(23)31-28(26)36/h5-16,31,36H,17H2,1-4H3/b30-27+.
What are the key properties of methyl 3-[N-[4-[acetyl-[2-(dimethylamino)-2-oxoethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
methyl 3-[N-[4-[acetyl-[2-(dimethylamino)-2-oxoethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate has a molecular weight of 512.57 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[N-[4-[acetyl-[2-(dimethylamino)-2-oxoethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate is sourced from PubChem (CID 135456052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).