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

C30H28N4O3 — CID 137249694

IUPACmethyl 3-[N-[4-[2-[(dimethylamino)methyl]pyrrol-1-yl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(/C(=N/c3ccc(-n4cccc4CN(C)C)cc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C30H28N4O3/c1-33(2)19-24-10-7-17-34(24)23-14-12-22(13-15-23)31-28(20-8-5-4-6-9-20)27-25-16-11-21(30(36)37-3)18-26(25)32-29(27)35/h4-18,32,35H,19H2,1-3H3/b31-28+
InChIKeyQDAHMPBEOLMHGD-CCFHIKDMSA-N
MW492.58 g/mol
LogP5.68
Rot. Bonds7

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

methyl 3-[N-[4-[2-[(dimethylamino)methyl]pyrrol-1-yl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate (PubChem CID 137249694) has the molecular formula C30H28N4O3 and a molecular weight of 492.58 g/mol. Its IUPAC name is methyl 3-[N-[4-[2-[(dimethylamino)methyl]pyrrol-1-yl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[N-[4-[2-[(dimethylamino)methyl]pyrrol-1-yl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
PubChem CID137249694
Molecular FormulaC30H28N4O3
Molecular Weight492.58 g/mol
Exact Mass492.22
IUPAC Namemethyl 3-[N-[4-[2-[(dimethylamino)methyl]pyrrol-1-yl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(/C(=N/c3ccc(-n4cccc4CN(C)C)cc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C30H28N4O3/c1-33(2)19-24-10-7-17-34(24)23-14-12-22(13-15-23)31-28(20-8-5-4-6-9-20)27-25-16-11-21(30(36)37-3)18-26(25)32-29(27)35/h4-18,32,35H,19H2,1-3H3/b31-28+
InChIKeyQDAHMPBEOLMHGD-CCFHIKDMSA-N
XLogP5.68
TPSA82.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 55.68
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)methyl]pyrrol-1-yl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
The IUPAC name of methyl 3-[N-[4-[2-[(dimethylamino)methyl]pyrrol-1-yl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate (CID 137249694) is methyl 3-[N-[4-[2-[(dimethylamino)methyl]pyrrol-1-yl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 3-[N-[4-[2-[(dimethylamino)methyl]pyrrol-1-yl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
The canonical SMILES for methyl 3-[N-[4-[2-[(dimethylamino)methyl]pyrrol-1-yl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate is COC(=O)c1ccc2c(/C(=N/c3ccc(-n4cccc4CN(C)C)cc3)c3ccccc3)c(O)[nH]c2c1.
What is the InChIKey of methyl 3-[N-[4-[2-[(dimethylamino)methyl]pyrrol-1-yl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
The InChIKey is QDAHMPBEOLMHGD-CCFHIKDMSA-N. The full InChI is InChI=1S/C30H28N4O3/c1-33(2)19-24-10-7-17-34(24)23-14-12-22(13-15-23)31-28(20-8-5-4-6-9-20)27-25-16-11-21(30(36)37-3)18-26(25)32-29(27)35/h4-18,32,35H,19H2,1-3H3/b31-28+.
What are the key properties of methyl 3-[N-[4-[2-[(dimethylamino)methyl]pyrrol-1-yl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
methyl 3-[N-[4-[2-[(dimethylamino)methyl]pyrrol-1-yl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate has a molecular weight of 492.58 g/mol, XLogP of 5.68, 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]pyrrol-1-yl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate is sourced from PubChem (CID 137249694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).