(2R)-4,7-bis(4-bromophenyl)-2-(phenylmethoxycarbonylamino)-1,3-dihydroindene-2,5-dicarboxylic acid

C31H23Br2NO6 — CID 132529644

IUPAC(2R)-4,7-bis(4-bromophenyl)-2-(phenylmethoxycarbonylamino)-1,3-dihydroindene-2,5-dicarboxylic acid
SMILESO=C(N[C@]1(C(=O)O)Cc2c(-c3ccc(Br)cc3)cc(C(=O)O)c(-c3ccc(Br)cc3)c2C1)OCc1ccccc1
InChIInChI=1S/C31H23Br2NO6/c32-21-10-6-19(7-11-21)23-14-24(28(35)36)27(20-8-12-22(33)13-9-20)26-16-31(29(37)38,15-25(23)26)34-30(39)40-17-18-4-2-1-3-5-18/h1-14H,15-17H2,(H,34,39)(H,35,36)(H,37,38)/t31-/m1/s1
InChIKeyULIWBJWGZMXOCJ-WJOKGBTCSA-N
MW665.33 g/mol
LogP7.09
Rot. Bonds7

About (2R)-4,7-bis(4-bromophenyl)-2-(phenylmethoxycarbonylamino)-1,3-dihydroindene-2,5-dicarboxylic acid

(2R)-4,7-bis(4-bromophenyl)-2-(phenylmethoxycarbonylamino)-1,3-dihydroindene-2,5-dicarboxylic acid (PubChem CID 132529644) has the molecular formula C31H23Br2NO6 and a molecular weight of 665.33 g/mol. Its IUPAC name is (2R)-4,7-bis(4-bromophenyl)-2-(phenylmethoxycarbonylamino)-1,3-dihydroindene-2,5-dicarboxylic acid.

Molecular Properties

Compound Name(2R)-4,7-bis(4-bromophenyl)-2-(phenylmethoxycarbonylamino)-1,3-dihydroindene-2,5-dicarboxylic acid
PubChem CID132529644
Molecular FormulaC31H23Br2NO6
Molecular Weight665.33 g/mol
Exact Mass662.99
IUPAC Name(2R)-4,7-bis(4-bromophenyl)-2-(phenylmethoxycarbonylamino)-1,3-dihydroindene-2,5-dicarboxylic acid
SMILESO=C(N[C@]1(C(=O)O)Cc2c(-c3ccc(Br)cc3)cc(C(=O)O)c(-c3ccc(Br)cc3)c2C1)OCc1ccccc1
InChIInChI=1S/C31H23Br2NO6/c32-21-10-6-19(7-11-21)23-14-24(28(35)36)27(20-8-12-22(33)13-9-20)26-16-31(29(37)38,15-25(23)26)34-30(39)40-17-18-4-2-1-3-5-18/h1-14H,15-17H2,(H,34,39)(H,35,36)(H,37,38)/t31-/m1/s1
InChIKeyULIWBJWGZMXOCJ-WJOKGBTCSA-N
XLogP7.09
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.33
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-8-hydroxy-2-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 54198997
3-benzyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
CID 167738824
5-methyl-3-(phenylmethoxycarbonylamino)thiolane-3-carboxylic acid
CID 79950971
3-(phenylmethoxycarbonylamino)-8-oxabicyclo[3.2.1]octane-3-carboxylic acid
CID 167724163
1-(phenylmethoxycarbonylamino)-4-propylcyclohexane-1-carboxylic acid
CID 103663689
benzyl N-[(E)-1-(4-bromophenyl)ethylideneamino]carbamate
CID 146162369
5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)-1,3-dihydroindene-2-carboxylic acid
CID 165341101
benzyl 4-bromobenzoate
CID 603177
benzyl N-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]carbamate;hydrochloride
CID 155387433
(2R)-2-[[1-(phenylmethoxycarbonylamino)cyclopropanecarbonyl]amino]propanoic acid
CID 70234502
benzyl N-[(3S)-4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate
CID 130431169
1-[[2-(phenylmethoxycarbonylamino)acetyl]amino]cyclopropane-1-carboxylic acid
CID 169041659

Frequently Asked Questions

What is the IUPAC name of (2R)-4,7-bis(4-bromophenyl)-2-(phenylmethoxycarbonylamino)-1,3-dihydroindene-2,5-dicarboxylic acid?
The IUPAC name of (2R)-4,7-bis(4-bromophenyl)-2-(phenylmethoxycarbonylamino)-1,3-dihydroindene-2,5-dicarboxylic acid (CID 132529644) is (2R)-4,7-bis(4-bromophenyl)-2-(phenylmethoxycarbonylamino)-1,3-dihydroindene-2,5-dicarboxylic acid.
What is the SMILES notation for (2R)-4,7-bis(4-bromophenyl)-2-(phenylmethoxycarbonylamino)-1,3-dihydroindene-2,5-dicarboxylic acid?
The canonical SMILES for (2R)-4,7-bis(4-bromophenyl)-2-(phenylmethoxycarbonylamino)-1,3-dihydroindene-2,5-dicarboxylic acid is O=C(N[C@]1(C(=O)O)Cc2c(-c3ccc(Br)cc3)cc(C(=O)O)c(-c3ccc(Br)cc3)c2C1)OCc1ccccc1.
What is the InChIKey of (2R)-4,7-bis(4-bromophenyl)-2-(phenylmethoxycarbonylamino)-1,3-dihydroindene-2,5-dicarboxylic acid?
The InChIKey is ULIWBJWGZMXOCJ-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H23Br2NO6/c32-21-10-6-19(7-11-21)23-14-24(28(35)36)27(20-8-12-22(33)13-9-20)26-16-31(29(37)38,15-25(23)26)34-30(39)40-17-18-4-2-1-3-5-18/h1-14H,15-17H2,(H,34,39)(H,35,36)(H,37,38)/t31-/m1/s1.
What are the key properties of (2R)-4,7-bis(4-bromophenyl)-2-(phenylmethoxycarbonylamino)-1,3-dihydroindene-2,5-dicarboxylic acid?
(2R)-4,7-bis(4-bromophenyl)-2-(phenylmethoxycarbonylamino)-1,3-dihydroindene-2,5-dicarboxylic acid has a molecular weight of 665.33 g/mol, XLogP of 7.09, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4,7-bis(4-bromophenyl)-2-(phenylmethoxycarbonylamino)-1,3-dihydroindene-2,5-dicarboxylic acid is sourced from PubChem (CID 132529644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).