3-(2-azaniumylethyl)-2-methyl-1H-indole-6-carboxylate

C12H14N2O2 — CID 7017038

IUPAC3-(2-azaniumylethyl)-2-methyl-1H-indole-6-carboxylate
SMILESCc1[nH]c2cc(C(=O)[O-])ccc2c1CC[NH3+]
InChIInChI=1S/C12H14N2O2/c1-7-9(4-5-13)10-3-2-8(12(15)16)6-11(10)14-7/h2-3,6,14H,4-5,13H2,1H3,(H,15,16)
InChIKeyRCMHKHPRNICDGA-UHFFFAOYSA-N
MW218.26 g/mol
LogP-0.38
Rot. Bonds3

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

3-(2-azaniumylethyl)-2-methyl-1H-indole-6-carboxylate (PubChem CID 7017038) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 3-(2-azaniumylethyl)-2-methyl-1H-indole-6-carboxylate.

Molecular Properties

Compound Name3-(2-azaniumylethyl)-2-methyl-1H-indole-6-carboxylate
PubChem CID7017038
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name3-(2-azaniumylethyl)-2-methyl-1H-indole-6-carboxylate
SMILESCc1[nH]c2cc(C(=O)[O-])ccc2c1CC[NH3+]
InChIInChI=1S/C12H14N2O2/c1-7-9(4-5-13)10-3-2-8(12(15)16)6-11(10)14-7/h2-3,6,14H,4-5,13H2,1H3,(H,15,16)
InChIKeyRCMHKHPRNICDGA-UHFFFAOYSA-N
XLogP-0.38
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 5-0.38
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

4-(6-fluoro-2-methyl-1H-indol-3-yl)butan-2-one
CID 82493826
3-(6-bromo-2-methyl-1H-indol-3-yl)propanoic acid
CID 28806785
2-(5-butyl-2-methyl-1H-indol-3-yl)ethylazanium
CID 2060969
2-(2-methyl-1H-indol-3-yl)ethylcarbamic acid
CID 115171128
methyl 2-(2,6-dimethyl-1H-indol-3-yl)acetate
CID 54107367
4-(hydroxymethyl)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]benzamide
CID 54776348
[4-[3-(2-methyl-1H-indol-3-yl)propyl]phenyl]-phenylmethanone
CID 151323459
methyl 3-(1H-indol-3-ylmethyl)-2-methyl-1H-indole-6-carboxylate
CID 163421235
methyl 4-(2-methyl-1H-indol-3-yl)butanoate
CID 10609557
2-(2,6-dimethyl-1H-indol-3-yl)acetamide
CID 82491600
5-(2-methyl-1H-indol-3-yl)pentan-2-one
CID 116927762
2-methyl-N-[2-(2-methyl-1H-indol-3-yl)ethyl]propanamide
CID 110789053

Frequently Asked Questions

What is the IUPAC name of 3-(2-azaniumylethyl)-2-methyl-1H-indole-6-carboxylate?
The IUPAC name of 3-(2-azaniumylethyl)-2-methyl-1H-indole-6-carboxylate (CID 7017038) is 3-(2-azaniumylethyl)-2-methyl-1H-indole-6-carboxylate.
What is the SMILES notation for 3-(2-azaniumylethyl)-2-methyl-1H-indole-6-carboxylate?
The canonical SMILES for 3-(2-azaniumylethyl)-2-methyl-1H-indole-6-carboxylate is Cc1[nH]c2cc(C(=O)[O-])ccc2c1CC[NH3+].
What is the InChIKey of 3-(2-azaniumylethyl)-2-methyl-1H-indole-6-carboxylate?
The InChIKey is RCMHKHPRNICDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-7-9(4-5-13)10-3-2-8(12(15)16)6-11(10)14-7/h2-3,6,14H,4-5,13H2,1H3,(H,15,16).
What are the key properties of 3-(2-azaniumylethyl)-2-methyl-1H-indole-6-carboxylate?
3-(2-azaniumylethyl)-2-methyl-1H-indole-6-carboxylate has a molecular weight of 218.26 g/mol, XLogP of -0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-azaniumylethyl)-2-methyl-1H-indole-6-carboxylate is sourced from PubChem (CID 7017038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).