methyl 2-(1-phenylethylamino)-1H-indole-3-carboxylate

C18H18N2O2 — CID 11623481

IUPACmethyl 2-(1-phenylethylamino)-1H-indole-3-carboxylate
SMILESCOC(=O)c1c(NC(C)c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C18H18N2O2/c1-12(13-8-4-3-5-9-13)19-17-16(18(21)22-2)14-10-6-7-11-15(14)20-17/h3-12,19-20H,1-2H3
InChIKeyNSBJUWWCMJOGBD-UHFFFAOYSA-N
MW294.35 g/mol
LogP4.13
Rot. Bonds4

About methyl 2-(1-phenylethylamino)-1H-indole-3-carboxylate

methyl 2-(1-phenylethylamino)-1H-indole-3-carboxylate (PubChem CID 11623481) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl 2-(1-phenylethylamino)-1H-indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-phenylethylamino)-1H-indole-3-carboxylate
PubChem CID11623481
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Namemethyl 2-(1-phenylethylamino)-1H-indole-3-carboxylate
SMILESCOC(=O)c1c(NC(C)c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C18H18N2O2/c1-12(13-8-4-3-5-9-13)19-17-16(18(21)22-2)14-10-6-7-11-15(14)20-17/h3-12,19-20H,1-2H3
InChIKeyNSBJUWWCMJOGBD-UHFFFAOYSA-N
XLogP4.13
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-phenylethylamino)-1H-indole-3-carboxylate?
The IUPAC name of methyl 2-(1-phenylethylamino)-1H-indole-3-carboxylate (CID 11623481) is methyl 2-(1-phenylethylamino)-1H-indole-3-carboxylate.
What is the SMILES notation for methyl 2-(1-phenylethylamino)-1H-indole-3-carboxylate?
The canonical SMILES for methyl 2-(1-phenylethylamino)-1H-indole-3-carboxylate is COC(=O)c1c(NC(C)c2ccccc2)[nH]c2ccccc12.
What is the InChIKey of methyl 2-(1-phenylethylamino)-1H-indole-3-carboxylate?
The InChIKey is NSBJUWWCMJOGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-12(13-8-4-3-5-9-13)19-17-16(18(21)22-2)14-10-6-7-11-15(14)20-17/h3-12,19-20H,1-2H3.
What are the key properties of methyl 2-(1-phenylethylamino)-1H-indole-3-carboxylate?
methyl 2-(1-phenylethylamino)-1H-indole-3-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-phenylethylamino)-1H-indole-3-carboxylate is sourced from PubChem (CID 11623481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).