2-[5-bromo-4-(4-chlorophenyl)sulfanyl-7-cyano-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]propanoic acid

C21H16BrClN2O2S — CID 90919937

IUPAC2-[5-bromo-4-(4-chlorophenyl)sulfanyl-7-cyano-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CCn2c1c(Sc1ccc(Cl)cc1)c1c(Br)cc(C#N)cc12
InChIInChI=1S/C21H16BrClN2O2S/c1-11(21(26)27)15-6-7-25-17-9-12(10-24)8-16(22)18(17)20(19(15)25)28-14-4-2-13(23)3-5-14/h2-5,8-9,11,15H,6-7H2,1H3,(H,26,27)
InChIKeyNHGMMZRBZGTKLN-UHFFFAOYSA-N
MW475.80 g/mol
LogP6.29
Rot. Bonds4

About 2-[5-bromo-4-(4-chlorophenyl)sulfanyl-7-cyano-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]propanoic acid

2-[5-bromo-4-(4-chlorophenyl)sulfanyl-7-cyano-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]propanoic acid (PubChem CID 90919937) has the molecular formula C21H16BrClN2O2S and a molecular weight of 475.80 g/mol. Its IUPAC name is 2-[5-bromo-4-(4-chlorophenyl)sulfanyl-7-cyano-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-bromo-4-(4-chlorophenyl)sulfanyl-7-cyano-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]propanoic acid
PubChem CID90919937
Molecular FormulaC21H16BrClN2O2S
Molecular Weight475.80 g/mol
Exact Mass473.98
IUPAC Name2-[5-bromo-4-(4-chlorophenyl)sulfanyl-7-cyano-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CCn2c1c(Sc1ccc(Cl)cc1)c1c(Br)cc(C#N)cc12
InChIInChI=1S/C21H16BrClN2O2S/c1-11(21(26)27)15-6-7-25-17-9-12(10-24)8-16(22)18(17)20(19(15)25)28-14-4-2-13(23)3-5-14/h2-5,8-9,11,15H,6-7H2,1H3,(H,26,27)
InChIKeyNHGMMZRBZGTKLN-UHFFFAOYSA-N
XLogP6.29
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.80
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-bromo-4-(4-chlorophenyl)sulfanyl-7-iodo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl] propanoate
CID 91340157
[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methoxyethyl)-6-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl] acetate
CID 91526948
2-[(9S)-10-(4-chlorophenyl)sulfanyl-3-fluoro-1-propan-2-yl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
CID 59252686
ethyl 1-bromo-10-(4-chlorophenyl)sulfanyl-3-fluoro-9-oxo-7,8-dihydro-6H-pyrido[1,2-a]indole-8-carboxylate
CID 58760777
2-[(9R)-1-acetyl-10-(4-chlorophenyl)sulfanyl-3-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
CID 59363865
2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 10140744
methyl 2-[4-(4-chlorophenyl)sulfanyl-7-(2-methyltetrazol-5-yl)-5-propan-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate
CID 91283228
2-[10-(4-chlorophenyl)sulfanyl-1-(2-methylpropyl)-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid
CID 10410349
4-(2-bromo-4-cyanophenyl)sulfanylbenzoic acid
CID 82008402
2-[5-(4-chlorophenyl)sulfanyl-4-methoxy-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
CID 44591806
3-chloro-4-(4-chlorophenyl)sulfanylbenzonitrile
CID 63538752
5-chloro-2-(4-propan-2-ylphenyl)sulfanylbenzonitrile
CID 63537773

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-(4-chlorophenyl)sulfanyl-7-cyano-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]propanoic acid?
The IUPAC name of 2-[5-bromo-4-(4-chlorophenyl)sulfanyl-7-cyano-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]propanoic acid (CID 90919937) is 2-[5-bromo-4-(4-chlorophenyl)sulfanyl-7-cyano-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]propanoic acid.
What is the SMILES notation for 2-[5-bromo-4-(4-chlorophenyl)sulfanyl-7-cyano-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]propanoic acid?
The canonical SMILES for 2-[5-bromo-4-(4-chlorophenyl)sulfanyl-7-cyano-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]propanoic acid is CC(C(=O)O)C1CCn2c1c(Sc1ccc(Cl)cc1)c1c(Br)cc(C#N)cc12.
What is the InChIKey of 2-[5-bromo-4-(4-chlorophenyl)sulfanyl-7-cyano-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]propanoic acid?
The InChIKey is NHGMMZRBZGTKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrClN2O2S/c1-11(21(26)27)15-6-7-25-17-9-12(10-24)8-16(22)18(17)20(19(15)25)28-14-4-2-13(23)3-5-14/h2-5,8-9,11,15H,6-7H2,1H3,(H,26,27).
What are the key properties of 2-[5-bromo-4-(4-chlorophenyl)sulfanyl-7-cyano-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]propanoic acid?
2-[5-bromo-4-(4-chlorophenyl)sulfanyl-7-cyano-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]propanoic acid has a molecular weight of 475.80 g/mol, XLogP of 6.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-(4-chlorophenyl)sulfanyl-7-cyano-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]propanoic acid is sourced from PubChem (CID 90919937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).