1-[amino-(2-methyl-1H-indol-3-yl)methyl]cyclobutane-1-carboxylic acid

C15H18N2O2 — CID 116944083

IUPAC1-[amino-(2-methyl-1H-indol-3-yl)methyl]cyclobutane-1-carboxylic acid
SMILESCc1[nH]c2ccccc2c1C(N)C1(C(=O)O)CCC1
InChIInChI=1S/C15H18N2O2/c1-9-12(10-5-2-3-6-11(10)17-9)13(16)15(14(18)19)7-4-8-15/h2-3,5-6,13,17H,4,7-8,16H2,1H3,(H,18,19)
InChIKeyUVKRCHHVXLQXNZ-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.73
Rot. Bonds3

About 1-[amino-(2-methyl-1H-indol-3-yl)methyl]cyclobutane-1-carboxylic acid

1-[amino-(2-methyl-1H-indol-3-yl)methyl]cyclobutane-1-carboxylic acid (PubChem CID 116944083) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-[amino-(2-methyl-1H-indol-3-yl)methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[amino-(2-methyl-1H-indol-3-yl)methyl]cyclobutane-1-carboxylic acid
PubChem CID116944083
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name1-[amino-(2-methyl-1H-indol-3-yl)methyl]cyclobutane-1-carboxylic acid
SMILESCc1[nH]c2ccccc2c1C(N)C1(C(=O)O)CCC1
InChIInChI=1S/C15H18N2O2/c1-9-12(10-5-2-3-6-11(10)17-9)13(16)15(14(18)19)7-4-8-15/h2-3,5-6,13,17H,4,7-8,16H2,1H3,(H,18,19)
InChIKeyUVKRCHHVXLQXNZ-UHFFFAOYSA-N
XLogP2.73
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-(2-methyl-1H-indol-3-yl)acetamide
CID 116850760
methyl (2S)-2-amino-2-(2-methyl-1H-indol-3-yl)acetate;hydrochloride
CID 171206867
dimethyl 2-(2-methyl-1H-indol-3-yl)propanedioate
CID 10967266
2-methoxy-2-(2-methyl-1H-indol-3-yl)acetic acid
CID 70231951
4-amino-2,2-dimethyl-4-(2-methyl-1H-indol-3-yl)butanoic acid
CID 116938506
1-amino-1-(2-methyl-1H-indol-3-yl)propan-2-ol
CID 116859564
(2S)-2-amino-3-(2-methyl-1H-indol-3-yl)hexanoic acid
CID 140944818
2-(dimethylamino)-2-(2-methyl-1H-indol-3-yl)acetamide
CID 116914751
1-(2-methyl-1H-indol-3-yl)cyclopropane-1,2-dicarboxylic acid
CID 116857995
(1S)-2,2-dimethyl-1-(2-methyl-1H-indol-3-yl)propan-1-amine
CID 131384165
(1S)-1-(2-methyl-1H-indol-3-yl)ethane-1,2-diamine
CID 131198811
(4R)-4-(2-methyl-1H-indol-3-yl)-4-phenylbutan-2-one
CID 101252963

Frequently Asked Questions

What is the IUPAC name of 1-[amino-(2-methyl-1H-indol-3-yl)methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[amino-(2-methyl-1H-indol-3-yl)methyl]cyclobutane-1-carboxylic acid (CID 116944083) is 1-[amino-(2-methyl-1H-indol-3-yl)methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[amino-(2-methyl-1H-indol-3-yl)methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[amino-(2-methyl-1H-indol-3-yl)methyl]cyclobutane-1-carboxylic acid is Cc1[nH]c2ccccc2c1C(N)C1(C(=O)O)CCC1.
What is the InChIKey of 1-[amino-(2-methyl-1H-indol-3-yl)methyl]cyclobutane-1-carboxylic acid?
The InChIKey is UVKRCHHVXLQXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-9-12(10-5-2-3-6-11(10)17-9)13(16)15(14(18)19)7-4-8-15/h2-3,5-6,13,17H,4,7-8,16H2,1H3,(H,18,19).
What are the key properties of 1-[amino-(2-methyl-1H-indol-3-yl)methyl]cyclobutane-1-carboxylic acid?
1-[amino-(2-methyl-1H-indol-3-yl)methyl]cyclobutane-1-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 2.73, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(2-methyl-1H-indol-3-yl)methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 116944083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).