methyl 3-(1H-indol-3-ylamino)-2,2-dimethylpropanoate

C14H18N2O2 — CID 115233577

IUPACmethyl 3-(1H-indol-3-ylamino)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CNc1c[nH]c2ccccc12
InChIInChI=1S/C14H18N2O2/c1-14(2,13(17)18-3)9-16-12-8-15-11-7-5-4-6-10(11)12/h4-8,15-16H,9H2,1-3H3
InChIKeyPAFCCVJJPQACNP-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.78
Rot. Bonds4

About methyl 3-(1H-indol-3-ylamino)-2,2-dimethylpropanoate

methyl 3-(1H-indol-3-ylamino)-2,2-dimethylpropanoate (PubChem CID 115233577) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is methyl 3-(1H-indol-3-ylamino)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(1H-indol-3-ylamino)-2,2-dimethylpropanoate
PubChem CID115233577
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Namemethyl 3-(1H-indol-3-ylamino)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CNc1c[nH]c2ccccc12
InChIInChI=1S/C14H18N2O2/c1-14(2,13(17)18-3)9-16-12-8-15-11-7-5-4-6-10(11)12/h4-8,15-16H,9H2,1-3H3
InChIKeyPAFCCVJJPQACNP-UHFFFAOYSA-N
XLogP2.78
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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methyl 2-(1H-indol-3-ylmethylamino)-2-methylpropanoate
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dimethyl 2-ethyl-2-(1H-indol-3-yl)propanedioate
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N'-(1H-indol-3-yl)methanediamine
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3-(1H-indol-3-ylamino)-2,2-dimethyl-3-oxopropanoic acid
CID 115163934
N-(1H-indol-3-yl)-2-methyl-2-(methylamino)propanamide
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N-methyl-1H-indol-3-amine;oxalic acid
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N'-(1H-indol-3-yl)-N-methylethane-1,2-diamine
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N-prop-2-ynyl-1H-indol-3-amine
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CID 175206983

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1H-indol-3-ylamino)-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(1H-indol-3-ylamino)-2,2-dimethylpropanoate (CID 115233577) is methyl 3-(1H-indol-3-ylamino)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(1H-indol-3-ylamino)-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(1H-indol-3-ylamino)-2,2-dimethylpropanoate is COC(=O)C(C)(C)CNc1c[nH]c2ccccc12.
What is the InChIKey of methyl 3-(1H-indol-3-ylamino)-2,2-dimethylpropanoate?
The InChIKey is PAFCCVJJPQACNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-14(2,13(17)18-3)9-16-12-8-15-11-7-5-4-6-10(11)12/h4-8,15-16H,9H2,1-3H3.
What are the key properties of methyl 3-(1H-indol-3-ylamino)-2,2-dimethylpropanoate?
methyl 3-(1H-indol-3-ylamino)-2,2-dimethylpropanoate has a molecular weight of 246.31 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1H-indol-3-ylamino)-2,2-dimethylpropanoate is sourced from PubChem (CID 115233577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).