3-[(cyclobutanecarbonylamino)methyl]-5-fluoro-1H-indole-2-carboxylic acid

C15H15FN2O3 — CID 82214084

IUPAC3-[(cyclobutanecarbonylamino)methyl]-5-fluoro-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccc(F)cc2c1CNC(=O)C1CCC1
InChIInChI=1S/C15H15FN2O3/c16-9-4-5-12-10(6-9)11(13(18-12)15(20)21)7-17-14(19)8-2-1-3-8/h4-6,8,18H,1-3,7H2,(H,17,19)(H,20,21)
InChIKeyLZVRPPVSGHWXKU-UHFFFAOYSA-N
MW290.29 g/mol
LogP2.42
Rot. Bonds4

About 3-[(cyclobutanecarbonylamino)methyl]-5-fluoro-1H-indole-2-carboxylic acid

3-[(cyclobutanecarbonylamino)methyl]-5-fluoro-1H-indole-2-carboxylic acid (PubChem CID 82214084) has the molecular formula C15H15FN2O3 and a molecular weight of 290.29 g/mol. Its IUPAC name is 3-[(cyclobutanecarbonylamino)methyl]-5-fluoro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(cyclobutanecarbonylamino)methyl]-5-fluoro-1H-indole-2-carboxylic acid
PubChem CID82214084
Molecular FormulaC15H15FN2O3
Molecular Weight290.29 g/mol
Exact Mass290.11
IUPAC Name3-[(cyclobutanecarbonylamino)methyl]-5-fluoro-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccc(F)cc2c1CNC(=O)C1CCC1
InChIInChI=1S/C15H15FN2O3/c16-9-4-5-12-10(6-9)11(13(18-12)15(20)21)7-17-14(19)8-2-1-3-8/h4-6,8,18H,1-3,7H2,(H,17,19)(H,20,21)
InChIKeyLZVRPPVSGHWXKU-UHFFFAOYSA-N
XLogP2.42
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 52.42
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

3-[(cyclobutanecarbonylamino)methyl]-5-(dimethylamino)-1H-indole-2-carboxylic acid
CID 94949079
3-[(cyclopropanecarbonylamino)methyl]-5-(dimethylamino)-1H-indole-2-carboxylic acid
CID 82214157
5-fluoro-3-[[(4-methylbenzoyl)amino]methyl]-1H-indole-2-carboxylic acid
CID 82214080
3-(carboxymethyl)-5-fluoro-1H-indole-2-carboxylic acid
CID 18780519
3-(2-aminopropyl)-5-fluoro-1H-indole-2-carboxylic acid
CID 170891713
5-fluoro-3-methyl-1H-indole-2-carboxylic acid
CID 1132967
5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]-1H-indole-2-carboxylic acid
CID 82214142
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]cyclohexanecarboxamide
CID 113083574
N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 42534943
3-[(2,4-difluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63783171
5-methyl-3-[(3-methylbutanoylamino)methyl]-1H-indole-2-carboxylic acid
CID 82214134
3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-fluoro-1H-indole-2-carboxylic acid
CID 70285360

Frequently Asked Questions

What is the IUPAC name of 3-[(cyclobutanecarbonylamino)methyl]-5-fluoro-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[(cyclobutanecarbonylamino)methyl]-5-fluoro-1H-indole-2-carboxylic acid (CID 82214084) is 3-[(cyclobutanecarbonylamino)methyl]-5-fluoro-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[(cyclobutanecarbonylamino)methyl]-5-fluoro-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[(cyclobutanecarbonylamino)methyl]-5-fluoro-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2ccc(F)cc2c1CNC(=O)C1CCC1.
What is the InChIKey of 3-[(cyclobutanecarbonylamino)methyl]-5-fluoro-1H-indole-2-carboxylic acid?
The InChIKey is LZVRPPVSGHWXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O3/c16-9-4-5-12-10(6-9)11(13(18-12)15(20)21)7-17-14(19)8-2-1-3-8/h4-6,8,18H,1-3,7H2,(H,17,19)(H,20,21).
What are the key properties of 3-[(cyclobutanecarbonylamino)methyl]-5-fluoro-1H-indole-2-carboxylic acid?
3-[(cyclobutanecarbonylamino)methyl]-5-fluoro-1H-indole-2-carboxylic acid has a molecular weight of 290.29 g/mol, XLogP of 2.42, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(cyclobutanecarbonylamino)methyl]-5-fluoro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 82214084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).