methyl 3-[N-[4-[2-[(dimethylamino)methyl]-5-methylpyrrol-1-yl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate

C31H30N4O3 — CID 141475830

IUPACmethyl 3-[N-[4-[2-[(dimethylamino)methyl]-5-methylpyrrol-1-yl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(/C(=N/c3ccc(-n4c(C)ccc4CN(C)C)cc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C31H30N4O3/c1-20-10-14-25(19-34(2)3)35(20)24-15-12-23(13-16-24)32-29(21-8-6-5-7-9-21)28-26-17-11-22(31(37)38-4)18-27(26)33-30(28)36/h5-18,33,36H,19H2,1-4H3/b32-29+
InChIKeyUSVRQBDXJJORBD-UUDCSCGESA-N
MW506.61 g/mol
LogP5.99
Rot. Bonds7

About methyl 3-[N-[4-[2-[(dimethylamino)methyl]-5-methylpyrrol-1-yl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate

methyl 3-[N-[4-[2-[(dimethylamino)methyl]-5-methylpyrrol-1-yl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate (PubChem CID 141475830) has the molecular formula C31H30N4O3 and a molecular weight of 506.61 g/mol. Its IUPAC name is methyl 3-[N-[4-[2-[(dimethylamino)methyl]-5-methylpyrrol-1-yl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[N-[4-[2-[(dimethylamino)methyl]-5-methylpyrrol-1-yl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
PubChem CID141475830
Molecular FormulaC31H30N4O3
Molecular Weight506.61 g/mol
Exact Mass506.23
IUPAC Namemethyl 3-[N-[4-[2-[(dimethylamino)methyl]-5-methylpyrrol-1-yl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(/C(=N/c3ccc(-n4c(C)ccc4CN(C)C)cc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C31H30N4O3/c1-20-10-14-25(19-34(2)3)35(20)24-15-12-23(13-16-24)32-29(21-8-6-5-7-9-21)28-26-17-11-22(31(37)38-4)18-27(26)33-30(28)36/h5-18,33,36H,19H2,1-4H3/b32-29+
InChIKeyUSVRQBDXJJORBD-UUDCSCGESA-N
XLogP5.99
TPSA82.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.61
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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)methyl]-5-methylpyrrol-1-yl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
The IUPAC name of methyl 3-[N-[4-[2-[(dimethylamino)methyl]-5-methylpyrrol-1-yl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate (CID 141475830) is methyl 3-[N-[4-[2-[(dimethylamino)methyl]-5-methylpyrrol-1-yl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 3-[N-[4-[2-[(dimethylamino)methyl]-5-methylpyrrol-1-yl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
The canonical SMILES for methyl 3-[N-[4-[2-[(dimethylamino)methyl]-5-methylpyrrol-1-yl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate is COC(=O)c1ccc2c(/C(=N/c3ccc(-n4c(C)ccc4CN(C)C)cc3)c3ccccc3)c(O)[nH]c2c1.
What is the InChIKey of methyl 3-[N-[4-[2-[(dimethylamino)methyl]-5-methylpyrrol-1-yl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
The InChIKey is USVRQBDXJJORBD-UUDCSCGESA-N. The full InChI is InChI=1S/C31H30N4O3/c1-20-10-14-25(19-34(2)3)35(20)24-15-12-23(13-16-24)32-29(21-8-6-5-7-9-21)28-26-17-11-22(31(37)38-4)18-27(26)33-30(28)36/h5-18,33,36H,19H2,1-4H3/b32-29+.
What are the key properties of methyl 3-[N-[4-[2-[(dimethylamino)methyl]-5-methylpyrrol-1-yl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
methyl 3-[N-[4-[2-[(dimethylamino)methyl]-5-methylpyrrol-1-yl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate has a molecular weight of 506.61 g/mol, XLogP of 5.99, 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-[2-[(dimethylamino)methyl]-5-methylpyrrol-1-yl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate is sourced from PubChem (CID 141475830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).