methyl 3-(1H-indol-3-ylmethyl)-2-methyl-1H-indole-6-carboxylate

C20H18N2O2 — CID 163421235

IUPACmethyl 3-(1H-indol-3-ylmethyl)-2-methyl-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(Cc3c[nH]c4ccccc34)c(C)[nH]c2c1
InChIInChI=1S/C20H18N2O2/c1-12-17(9-14-11-21-18-6-4-3-5-15(14)18)16-8-7-13(20(23)24-2)10-19(16)22-12/h3-8,10-11,21-22H,9H2,1-2H3
InChIKeyAIPRETSFUJEPHU-UHFFFAOYSA-N
MW318.38 g/mol
LogP4.34
Rot. Bonds3

About methyl 3-(1H-indol-3-ylmethyl)-2-methyl-1H-indole-6-carboxylate

methyl 3-(1H-indol-3-ylmethyl)-2-methyl-1H-indole-6-carboxylate (PubChem CID 163421235) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is methyl 3-(1H-indol-3-ylmethyl)-2-methyl-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1H-indol-3-ylmethyl)-2-methyl-1H-indole-6-carboxylate
PubChem CID163421235
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Namemethyl 3-(1H-indol-3-ylmethyl)-2-methyl-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(Cc3c[nH]c4ccccc34)c(C)[nH]c2c1
InChIInChI=1S/C20H18N2O2/c1-12-17(9-14-11-21-18-6-4-3-5-15(14)18)16-8-7-13(20(23)24-2)10-19(16)22-12/h3-8,10-11,21-22H,9H2,1-2H3
InChIKeyAIPRETSFUJEPHU-UHFFFAOYSA-N
XLogP4.34
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

methyl 3-ethyl-1H-indole-6-carboxylate
CID 22627226
methyl 4-[2-(1H-indol-3-yl)ethylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 156516653
methyl 4-(1H-indole-3-carbonyl)benzoate
CID 139561809
methyl 3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1H-indole-5-carboxylate
CID 11100285
methyl 3-(2-amino-3-methoxy-3-oxopropyl)-1H-indole-6-carboxylate
CID 20768833
methyl 3-[(6-hydroxy-1H-indol-3-yl)methyl]benzoate
CID 58138575
methyl 4-chloro-3-[3-(1H-indol-3-yl)propanoylamino]benzoate
CID 29454881
methyl 3-[(4-fluorophenyl)methyl]-2-methyl-1H-indole-5-carboxylate
CID 69324670
methyl 3-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 121020879
ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate
CID 169189360
methyl 3-amino-4-(1H-indol-3-yl)benzoate
CID 175425319
N'-[2-(2,5-dimethyl-1H-indol-3-yl)acetyl]-2-(1H-indol-3-yl)acetohydrazide
CID 31905462

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1H-indol-3-ylmethyl)-2-methyl-1H-indole-6-carboxylate?
The IUPAC name of methyl 3-(1H-indol-3-ylmethyl)-2-methyl-1H-indole-6-carboxylate (CID 163421235) is methyl 3-(1H-indol-3-ylmethyl)-2-methyl-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 3-(1H-indol-3-ylmethyl)-2-methyl-1H-indole-6-carboxylate?
The canonical SMILES for methyl 3-(1H-indol-3-ylmethyl)-2-methyl-1H-indole-6-carboxylate is COC(=O)c1ccc2c(Cc3c[nH]c4ccccc34)c(C)[nH]c2c1.
What is the InChIKey of methyl 3-(1H-indol-3-ylmethyl)-2-methyl-1H-indole-6-carboxylate?
The InChIKey is AIPRETSFUJEPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2/c1-12-17(9-14-11-21-18-6-4-3-5-15(14)18)16-8-7-13(20(23)24-2)10-19(16)22-12/h3-8,10-11,21-22H,9H2,1-2H3.
What are the key properties of methyl 3-(1H-indol-3-ylmethyl)-2-methyl-1H-indole-6-carboxylate?
methyl 3-(1H-indol-3-ylmethyl)-2-methyl-1H-indole-6-carboxylate has a molecular weight of 318.38 g/mol, XLogP of 4.34, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1H-indol-3-ylmethyl)-2-methyl-1H-indole-6-carboxylate is sourced from PubChem (CID 163421235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).