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

C30H29N5O3 — CID 141475811

IUPACmethyl 3-[N-[6-[2-[(dimethylamino)methyl]-5-methylpyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(/C(=N/c3ccc(-n4c(C)ccc4CN(C)C)nc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C30H29N5O3/c1-19-10-13-23(18-34(2)3)35(19)26-15-12-22(17-31-26)32-28(20-8-6-5-7-9-20)27-24-14-11-21(30(37)38-4)16-25(24)33-29(27)36/h5-17,33,36H,18H2,1-4H3/b32-28+
InChIKeyLBXUYHUKKDHHGS-VEWQFJOQSA-N
MW507.59 g/mol
LogP5.38
Rot. Bonds7

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

methyl 3-[N-[6-[2-[(dimethylamino)methyl]-5-methylpyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate (PubChem CID 141475811) has the molecular formula C30H29N5O3 and a molecular weight of 507.59 g/mol. Its IUPAC name is methyl 3-[N-[6-[2-[(dimethylamino)methyl]-5-methylpyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[N-[6-[2-[(dimethylamino)methyl]-5-methylpyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
PubChem CID141475811
Molecular FormulaC30H29N5O3
Molecular Weight507.59 g/mol
Exact Mass507.23
IUPAC Namemethyl 3-[N-[6-[2-[(dimethylamino)methyl]-5-methylpyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(/C(=N/c3ccc(-n4c(C)ccc4CN(C)C)nc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C30H29N5O3/c1-19-10-13-23(18-34(2)3)35(19)26-15-12-22(17-31-26)32-28(20-8-6-5-7-9-20)27-24-14-11-21(30(37)38-4)16-25(24)33-29(27)36/h5-17,33,36H,18H2,1-4H3/b32-28+
InChIKeyLBXUYHUKKDHHGS-VEWQFJOQSA-N
XLogP5.38
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[6-[2-[(dimethylamino)methyl]-5-methylpyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
The IUPAC name of methyl 3-[N-[6-[2-[(dimethylamino)methyl]-5-methylpyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate (CID 141475811) is methyl 3-[N-[6-[2-[(dimethylamino)methyl]-5-methylpyrrol-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]-5-methylpyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
The canonical SMILES for methyl 3-[N-[6-[2-[(dimethylamino)methyl]-5-methylpyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate is COC(=O)c1ccc2c(/C(=N/c3ccc(-n4c(C)ccc4CN(C)C)nc3)c3ccccc3)c(O)[nH]c2c1.
What is the InChIKey of methyl 3-[N-[6-[2-[(dimethylamino)methyl]-5-methylpyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
The InChIKey is LBXUYHUKKDHHGS-VEWQFJOQSA-N. The full InChI is InChI=1S/C30H29N5O3/c1-19-10-13-23(18-34(2)3)35(19)26-15-12-22(17-31-26)32-28(20-8-6-5-7-9-20)27-24-14-11-21(30(37)38-4)16-25(24)33-29(27)36/h5-17,33,36H,18H2,1-4H3/b32-28+.
What are the key properties of methyl 3-[N-[6-[2-[(dimethylamino)methyl]-5-methylpyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
methyl 3-[N-[6-[2-[(dimethylamino)methyl]-5-methylpyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate has a molecular weight of 507.59 g/mol, XLogP of 5.38, 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]-5-methylpyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate is sourced from PubChem (CID 141475811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).