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

C29H30N4O4 — CID 135452890

IUPACmethyl 3-[N-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(/C(=N/c3ccc(C(=O)N(C)CCN(C)C)cc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C29H30N4O4/c1-32(2)16-17-33(3)28(35)20-10-13-22(14-11-20)30-26(19-8-6-5-7-9-19)25-23-15-12-21(29(36)37-4)18-24(23)31-27(25)34/h5-15,18,31,34H,16-17H2,1-4H3/b30-26+
InChIKeyKOCCZMFTPWTHRV-URGPHPNLSA-N
MW498.58 g/mol
LogP4.46
Rot. Bonds8

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

methyl 3-[N-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate (PubChem CID 135452890) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is methyl 3-[N-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[N-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
PubChem CID135452890
Molecular FormulaC29H30N4O4
Molecular Weight498.58 g/mol
Exact Mass498.23
IUPAC Namemethyl 3-[N-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(/C(=N/c3ccc(C(=O)N(C)CCN(C)C)cc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C29H30N4O4/c1-32(2)16-17-33(3)28(35)20-10-13-22(14-11-20)30-26(19-8-6-5-7-9-19)25-23-15-12-21(29(36)37-4)18-24(23)31-27(25)34/h5-15,18,31,34H,16-17H2,1-4H3/b30-26+
InChIKeyKOCCZMFTPWTHRV-URGPHPNLSA-N
XLogP4.46
TPSA98.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.46
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-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
The IUPAC name of methyl 3-[N-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate (CID 135452890) is methyl 3-[N-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 3-[N-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
The canonical SMILES for methyl 3-[N-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate is COC(=O)c1ccc2c(/C(=N/c3ccc(C(=O)N(C)CCN(C)C)cc3)c3ccccc3)c(O)[nH]c2c1.
What is the InChIKey of methyl 3-[N-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
The InChIKey is KOCCZMFTPWTHRV-URGPHPNLSA-N. The full InChI is InChI=1S/C29H30N4O4/c1-32(2)16-17-33(3)28(35)20-10-13-22(14-11-20)30-26(19-8-6-5-7-9-19)25-23-15-12-21(29(36)37-4)18-24(23)31-27(25)34/h5-15,18,31,34H,16-17H2,1-4H3/b30-26+.
What are the key properties of methyl 3-[N-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
methyl 3-[N-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate has a molecular weight of 498.58 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[N-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate is sourced from PubChem (CID 135452890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).