6-fluoro-5-methoxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-2-carboxylic acid

C17H21FN2O5 — CID 118074756

IUPAC6-fluoro-5-methoxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-2-carboxylic acid
SMILESCOc1cc2c(CCNC(=O)OC(C)(C)C)c(C(=O)O)[nH]c2cc1F
InChIInChI=1S/C17H21FN2O5/c1-17(2,3)25-16(23)19-6-5-9-10-7-13(24-4)11(18)8-12(10)20-14(9)15(21)22/h7-8,20H,5-6H2,1-4H3,(H,19,23)(H,21,22)
InChIKeyMFKASLLWWDFHOF-UHFFFAOYSA-N
MW352.36 g/mol
LogP3.08
Rot. Bonds5

About 6-fluoro-5-methoxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-2-carboxylic acid

6-fluoro-5-methoxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-2-carboxylic acid (PubChem CID 118074756) has the molecular formula C17H21FN2O5 and a molecular weight of 352.36 g/mol. Its IUPAC name is 6-fluoro-5-methoxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-5-methoxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-2-carboxylic acid
PubChem CID118074756
Molecular FormulaC17H21FN2O5
Molecular Weight352.36 g/mol
Exact Mass352.14
IUPAC Name6-fluoro-5-methoxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-2-carboxylic acid
SMILESCOc1cc2c(CCNC(=O)OC(C)(C)C)c(C(=O)O)[nH]c2cc1F
InChIInChI=1S/C17H21FN2O5/c1-17(2,3)25-16(23)19-6-5-9-10-7-13(24-4)11(18)8-12(10)20-14(9)15(21)22/h7-8,20H,5-6H2,1-4H3,(H,19,23)(H,21,22)
InChIKeyMFKASLLWWDFHOF-UHFFFAOYSA-N
XLogP3.08
TPSA100.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-fluoro-5-methoxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-2-carboxylic acid with MolForge

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Related Compounds

tert-butyl N-[2-[2-(ethylcarbamoyl)-5-methoxy-1H-indol-3-yl]ethyl]carbamate
CID 118248881
3-(2-aminoethyl)-6-chloro-5-methoxy-1H-indole-2-carboxylic acid
CID 84743045
4-chloro-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,6-dihydro-1H-furo[3,2-e]indole-7-carboxylic acid
CID 118071520
2-(3,5-dimethylphenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-5-carboxylic acid
CID 22120674
tert-butyl N-[2-(6-methoxy-4-methyl-1-benzofuran-5-yl)ethyl]carbamate
CID 142472796
tert-butyl N-[4-(4-fluoro-3-methoxyphenyl)but-3-enyl]carbamate
CID 170490332
N-[2-[2-(3-ethylphenyl)-6-fluoro-5-methoxy-1H-indol-3-yl]ethyl]butanamide
CID 21263072
tert-butyl N-[2-[2-(5-fluoro-2-methoxyphenyl)-1H-imidazol-5-yl]ethyl]carbamate
CID 101450134
tert-butyl 7-fluoro-8-methoxy-2,3,4,5-tetrahydropyrido[3,2-b]indole-1-carboxylate
CID 170621351
3-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
CID 121396817
tert-butyl N-[2-[4,5-dimethoxy-2,3-bis(sulfanyl)phenyl]ethyl]carbamate
CID 11420477
tert-butyl N-[(Z)-3-fluoro-2-[(3-fluoro-4-methoxyphenyl)methyl]prop-2-enyl]carbamate
CID 66982908

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-methoxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 6-fluoro-5-methoxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-2-carboxylic acid (CID 118074756) is 6-fluoro-5-methoxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 6-fluoro-5-methoxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 6-fluoro-5-methoxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-2-carboxylic acid is COc1cc2c(CCNC(=O)OC(C)(C)C)c(C(=O)O)[nH]c2cc1F.
What is the InChIKey of 6-fluoro-5-methoxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-2-carboxylic acid?
The InChIKey is MFKASLLWWDFHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O5/c1-17(2,3)25-16(23)19-6-5-9-10-7-13(24-4)11(18)8-12(10)20-14(9)15(21)22/h7-8,20H,5-6H2,1-4H3,(H,19,23)(H,21,22).
What are the key properties of 6-fluoro-5-methoxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-2-carboxylic acid?
6-fluoro-5-methoxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-2-carboxylic acid has a molecular weight of 352.36 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-methoxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 118074756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).