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

C34H32N4O4 — CID 135838090

IUPACmethyl 3-[N-[4-[benzoyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(/C(=N/c3ccc(N(CCN(C)C)C(=O)c4ccccc4)cc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C34H32N4O4/c1-37(2)20-21-38(33(40)24-12-8-5-9-13-24)27-17-15-26(16-18-27)35-31(23-10-6-4-7-11-23)30-28-19-14-25(34(41)42-3)22-29(28)36-32(30)39/h4-19,22,36,39H,20-21H2,1-3H3/b35-31+
InChIKeyXROVLVHGYXUTLO-JSLDZMDGSA-N
MW560.65 g/mol
LogP6.04
Rot. Bonds9

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

methyl 3-[N-[4-[benzoyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate (PubChem CID 135838090) has the molecular formula C34H32N4O4 and a molecular weight of 560.65 g/mol. Its IUPAC name is methyl 3-[N-[4-[benzoyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[N-[4-[benzoyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
PubChem CID135838090
Molecular FormulaC34H32N4O4
Molecular Weight560.65 g/mol
Exact Mass560.24
IUPAC Namemethyl 3-[N-[4-[benzoyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(/C(=N/c3ccc(N(CCN(C)C)C(=O)c4ccccc4)cc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C34H32N4O4/c1-37(2)20-21-38(33(40)24-12-8-5-9-13-24)27-17-15-26(16-18-27)35-31(23-10-6-4-7-11-23)30-28-19-14-25(34(41)42-3)22-29(28)36-32(30)39/h4-19,22,36,39H,20-21H2,1-3H3/b35-31+
InChIKeyXROVLVHGYXUTLO-JSLDZMDGSA-N
XLogP6.04
TPSA98.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.65
LogP ≤ 56.04
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-[benzoyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
The IUPAC name of methyl 3-[N-[4-[benzoyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate (CID 135838090) is methyl 3-[N-[4-[benzoyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 3-[N-[4-[benzoyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
The canonical SMILES for methyl 3-[N-[4-[benzoyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate is COC(=O)c1ccc2c(/C(=N/c3ccc(N(CCN(C)C)C(=O)c4ccccc4)cc3)c3ccccc3)c(O)[nH]c2c1.
What is the InChIKey of methyl 3-[N-[4-[benzoyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
The InChIKey is XROVLVHGYXUTLO-JSLDZMDGSA-N. The full InChI is InChI=1S/C34H32N4O4/c1-37(2)20-21-38(33(40)24-12-8-5-9-13-24)27-17-15-26(16-18-27)35-31(23-10-6-4-7-11-23)30-28-19-14-25(34(41)42-3)22-29(28)36-32(30)39/h4-19,22,36,39H,20-21H2,1-3H3/b35-31+.
What are the key properties of methyl 3-[N-[4-[benzoyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
methyl 3-[N-[4-[benzoyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate has a molecular weight of 560.65 g/mol, XLogP of 6.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[N-[4-[benzoyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate is sourced from PubChem (CID 135838090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).