3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluoro-1H-indole-2-carboxylic acid

C24H17FN2O4 — CID 22309451

IUPAC3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluoro-1H-indole-2-carboxylic acid
SMILESO=C(Nc1c(C(=O)O)[nH]c2ccc(F)cc12)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H17FN2O4/c25-13-9-10-20-18(11-13)21(22(26-20)23(28)29)27-24(30)31-12-19-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-11,19,26H,12H2,(H,27,30)(H,28,29)
InChIKeyLUXSARMPYYLCGF-UHFFFAOYSA-N
MW416.41 g/mol
LogP5.37
Rot. Bonds4

About 3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluoro-1H-indole-2-carboxylic acid

3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluoro-1H-indole-2-carboxylic acid (PubChem CID 22309451) has the molecular formula C24H17FN2O4 and a molecular weight of 416.41 g/mol. Its IUPAC name is 3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluoro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluoro-1H-indole-2-carboxylic acid
PubChem CID22309451
Molecular FormulaC24H17FN2O4
Molecular Weight416.41 g/mol
Exact Mass416.12
IUPAC Name3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluoro-1H-indole-2-carboxylic acid
SMILESO=C(Nc1c(C(=O)O)[nH]c2ccc(F)cc12)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H17FN2O4/c25-13-9-10-20-18(11-13)21(22(26-20)23(28)29)27-24(30)31-12-19-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-11,19,26H,12H2,(H,27,30)(H,28,29)
InChIKeyLUXSARMPYYLCGF-UHFFFAOYSA-N
XLogP5.37
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.41
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-fluorobenzoic acid
CID 46737340
3,5-dichloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
CID 63404936
4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluorophenyl]butanoic acid
CID 154780161
2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-5-fluorobenzoic acid
CID 169469811
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-1H-indole-2-carboxylic acid
CID 171887462
4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(methylamino)benzoic acid
CID 142685185
4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-iodo-1,2-thiazole-3-carboxylic acid
CID 166000513
methyl 5-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2,3-difluorobenzoate
CID 2759755
9H-fluoren-9-ylmethyl N-(4-chlorophenyl)carbamate
CID 12841540
3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbenzoic acid
CID 22569039
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybenzoic acid
CID 22569049
9H-fluoren-9-ylmethyl N-[3-(9H-carbazol-3-yl)prop-2-enyl]carbamate
CID 169470522

Frequently Asked Questions

What is the IUPAC name of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluoro-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluoro-1H-indole-2-carboxylic acid (CID 22309451) is 3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluoro-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluoro-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluoro-1H-indole-2-carboxylic acid is O=C(Nc1c(C(=O)O)[nH]c2ccc(F)cc12)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluoro-1H-indole-2-carboxylic acid?
The InChIKey is LUXSARMPYYLCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN2O4/c25-13-9-10-20-18(11-13)21(22(26-20)23(28)29)27-24(30)31-12-19-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-11,19,26H,12H2,(H,27,30)(H,28,29).
What are the key properties of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluoro-1H-indole-2-carboxylic acid?
3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluoro-1H-indole-2-carboxylic acid has a molecular weight of 416.41 g/mol, XLogP of 5.37, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluoro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 22309451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).