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

C29H27N5O3 — CID 141475837

IUPACmethyl 3-[N-[6-[2-[(dimethylamino)methyl]pyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(/C(=N/c3ccc(-n4cccc4CN(C)C)nc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C29H27N5O3/c1-33(2)18-22-10-7-15-34(22)25-14-12-21(17-30-25)31-27(19-8-5-4-6-9-19)26-23-13-11-20(29(36)37-3)16-24(23)32-28(26)35/h4-17,32,35H,18H2,1-3H3/b31-27+
InChIKeyZVRIXBQZTVPEDP-TVKQRKNISA-N
MW493.57 g/mol
LogP5.08
Rot. Bonds7

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

methyl 3-[N-[6-[2-[(dimethylamino)methyl]pyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate (PubChem CID 141475837) has the molecular formula C29H27N5O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is methyl 3-[N-[6-[2-[(dimethylamino)methyl]pyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[N-[6-[2-[(dimethylamino)methyl]pyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
PubChem CID141475837
Molecular FormulaC29H27N5O3
Molecular Weight493.57 g/mol
Exact Mass493.21
IUPAC Namemethyl 3-[N-[6-[2-[(dimethylamino)methyl]pyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(/C(=N/c3ccc(-n4cccc4CN(C)C)nc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C29H27N5O3/c1-33(2)18-22-10-7-15-34(22)25-14-12-21(17-30-25)31-27(19-8-5-4-6-9-19)26-23-13-11-20(29(36)37-3)16-24(23)32-28(26)35/h4-17,32,35H,18H2,1-3H3/b31-27+
InChIKeyZVRIXBQZTVPEDP-TVKQRKNISA-N
XLogP5.08
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.57
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[6-[2-[(dimethylamino)methyl]pyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
The IUPAC name of methyl 3-[N-[6-[2-[(dimethylamino)methyl]pyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate (CID 141475837) is methyl 3-[N-[6-[2-[(dimethylamino)methyl]pyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 3-[N-[6-[2-[(dimethylamino)methyl]pyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
The canonical SMILES for methyl 3-[N-[6-[2-[(dimethylamino)methyl]pyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate is COC(=O)c1ccc2c(/C(=N/c3ccc(-n4cccc4CN(C)C)nc3)c3ccccc3)c(O)[nH]c2c1.
What is the InChIKey of methyl 3-[N-[6-[2-[(dimethylamino)methyl]pyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
The InChIKey is ZVRIXBQZTVPEDP-TVKQRKNISA-N. The full InChI is InChI=1S/C29H27N5O3/c1-33(2)18-22-10-7-15-34(22)25-14-12-21(17-30-25)31-27(19-8-5-4-6-9-19)26-23-13-11-20(29(36)37-3)16-24(23)32-28(26)35/h4-17,32,35H,18H2,1-3H3/b31-27+.
What are the key properties of methyl 3-[N-[6-[2-[(dimethylamino)methyl]pyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
methyl 3-[N-[6-[2-[(dimethylamino)methyl]pyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate has a molecular weight of 493.57 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[N-[6-[2-[(dimethylamino)methyl]pyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate is sourced from PubChem (CID 141475837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).