5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)-1,3-dihydroindene-2-carboxylic acid

C25H20BrNO4 — CID 165341101

IUPAC5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)-1,3-dihydroindene-2-carboxylic acid
SMILESO=C(NC1(C(=O)O)Cc2ccc(Br)cc2C1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H20BrNO4/c26-17-10-9-15-12-25(23(28)29,13-16(15)11-17)27-24(30)31-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-11,22H,12-14H2,(H,27,30)(H,28,29)
InChIKeyLQQMXALTEDUNMD-UHFFFAOYSA-N
MW478.34 g/mol
LogP4.91
Rot. Bonds4

About 5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)-1,3-dihydroindene-2-carboxylic acid

5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)-1,3-dihydroindene-2-carboxylic acid (PubChem CID 165341101) has the molecular formula C25H20BrNO4 and a molecular weight of 478.34 g/mol. Its IUPAC name is 5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)-1,3-dihydroindene-2-carboxylic acid
PubChem CID165341101
Molecular FormulaC25H20BrNO4
Molecular Weight478.34 g/mol
Exact Mass477.06
IUPAC Name5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)-1,3-dihydroindene-2-carboxylic acid
SMILESO=C(NC1(C(=O)O)Cc2ccc(Br)cc2C1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H20BrNO4/c26-17-10-9-15-12-25(23(28)29,13-16(15)11-17)27-24(30)31-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-11,22H,12-14H2,(H,27,30)(H,28,29)
InChIKeyLQQMXALTEDUNMD-UHFFFAOYSA-N
XLogP4.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.34
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,1-dioxothiane-4-carboxylic acid
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1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylcyclobutane-1-carboxylic acid
CID 103563616
1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-3-methylcyclobutane-1-carboxylic acid
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(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 7157187
1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxycyclopentane-1-carboxylic acid
CID 22662155
3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxabicyclo[3.2.1]octane-3-carboxylic acid
CID 167718744
3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 171951066
1-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-difluorocyclopentane-1-carboxylic acid
CID 171397176
8-(9H-fluoren-9-ylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
CID 1268221
3-(difluoromethyl)-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
CID 155896175
4-tert-butyl-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)-1,3-dihydroindene-2-carboxylic acid (CID 165341101) is 5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)-1,3-dihydroindene-2-carboxylic acid is O=C(NC1(C(=O)O)Cc2ccc(Br)cc2C1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is LQQMXALTEDUNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrNO4/c26-17-10-9-15-12-25(23(28)29,13-16(15)11-17)27-24(30)31-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-11,22H,12-14H2,(H,27,30)(H,28,29).
What are the key properties of 5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)-1,3-dihydroindene-2-carboxylic acid?
5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 478.34 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 165341101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).