methyl 2-[(1H-indol-3-ylamino)methyl]butanoate

C14H18N2O2 — CID 115252999

IUPACmethyl 2-[(1H-indol-3-ylamino)methyl]butanoate
SMILESCCC(CNc1c[nH]c2ccccc12)C(=O)OC
InChIInChI=1S/C14H18N2O2/c1-3-10(14(17)18-2)8-15-13-9-16-12-7-5-4-6-11(12)13/h4-7,9-10,15-16H,3,8H2,1-2H3
InChIKeyQWVLDIBOXKEORH-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.78
Rot. Bonds5

About methyl 2-[(1H-indol-3-ylamino)methyl]butanoate

methyl 2-[(1H-indol-3-ylamino)methyl]butanoate (PubChem CID 115252999) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is methyl 2-[(1H-indol-3-ylamino)methyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[(1H-indol-3-ylamino)methyl]butanoate
PubChem CID115252999
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Namemethyl 2-[(1H-indol-3-ylamino)methyl]butanoate
SMILESCCC(CNc1c[nH]c2ccccc12)C(=O)OC
InChIInChI=1S/C14H18N2O2/c1-3-10(14(17)18-2)8-15-13-9-16-12-7-5-4-6-11(12)13/h4-7,9-10,15-16H,3,8H2,1-2H3
InChIKeyQWVLDIBOXKEORH-UHFFFAOYSA-N
XLogP2.78
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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

Analyze methyl 2-[(1H-indol-3-ylamino)methyl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-methylbutyl)-1H-indol-3-amine
CID 175206983
N-ethyl-1H-indol-3-amine
CID 22497863
methyl 3-(1H-indol-3-ylamino)-2,2-dimethylpropanoate
CID 115233577
[(1R)-1-(1H-indol-3-yl)-2-methoxy-2-oxoethyl]azanium
CID 2374175
N'-(1H-indol-3-yl)-2-propan-2-ylpropane-1,3-diamine
CID 115252326
[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium chloride
CID 2737346
methyl (2S)-2-[bis(1H-indol-3-yl)carbamoyl]butanoate
CID 174588214
N'-(1H-indol-3-yl)methanediamine
CID 115225408
1-[(2R)-butan-2-yl]-3-(1H-indol-3-yl)urea
CID 7615931
(2S)-2-amino-2-(1H-indol-3-ylamino)acetic acid
CID 177285146
1-N-(1H-indol-3-yl)butane-1,3-diamine
CID 115199018
methyl 2-bromo-3-(1H-indol-3-yl)propanoate
CID 82627645

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1H-indol-3-ylamino)methyl]butanoate?
The IUPAC name of methyl 2-[(1H-indol-3-ylamino)methyl]butanoate (CID 115252999) is methyl 2-[(1H-indol-3-ylamino)methyl]butanoate.
What is the SMILES notation for methyl 2-[(1H-indol-3-ylamino)methyl]butanoate?
The canonical SMILES for methyl 2-[(1H-indol-3-ylamino)methyl]butanoate is CCC(CNc1c[nH]c2ccccc12)C(=O)OC.
What is the InChIKey of methyl 2-[(1H-indol-3-ylamino)methyl]butanoate?
The InChIKey is QWVLDIBOXKEORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-3-10(14(17)18-2)8-15-13-9-16-12-7-5-4-6-11(12)13/h4-7,9-10,15-16H,3,8H2,1-2H3.
What are the key properties of methyl 2-[(1H-indol-3-ylamino)methyl]butanoate?
methyl 2-[(1H-indol-3-ylamino)methyl]butanoate has a molecular weight of 246.31 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1H-indol-3-ylamino)methyl]butanoate is sourced from PubChem (CID 115252999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).