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

C20H16BrClINO2S — CID 91340157

IUPAC[5-bromo-4-(4-chlorophenyl)sulfanyl-7-iodo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl] propanoate
SMILESCCC(=O)OC1CCn2c1c(Sc1ccc(Cl)cc1)c1c(Br)cc(I)cc12
InChIInChI=1S/C20H16BrClINO2S/c1-2-17(25)26-16-7-8-24-15-10-12(23)9-14(21)18(15)20(19(16)24)27-13-5-3-11(22)4-6-13/h3-6,9-10,16H,2,7-8H2,1H3
InChIKeyITAFECMTLQKTEY-UHFFFAOYSA-N
MW576.68 g/mol
LogP7.21
Rot. Bonds4

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

[5-bromo-4-(4-chlorophenyl)sulfanyl-7-iodo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl] propanoate (PubChem CID 91340157) has the molecular formula C20H16BrClINO2S and a molecular weight of 576.68 g/mol. Its IUPAC name is [5-bromo-4-(4-chlorophenyl)sulfanyl-7-iodo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl] propanoate.

Molecular Properties

Compound Name[5-bromo-4-(4-chlorophenyl)sulfanyl-7-iodo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl] propanoate
PubChem CID91340157
Molecular FormulaC20H16BrClINO2S
Molecular Weight576.68 g/mol
Exact Mass574.88
IUPAC Name[5-bromo-4-(4-chlorophenyl)sulfanyl-7-iodo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl] propanoate
SMILESCCC(=O)OC1CCn2c1c(Sc1ccc(Cl)cc1)c1c(Br)cc(I)cc12
InChIInChI=1S/C20H16BrClINO2S/c1-2-17(25)26-16-7-8-24-15-10-12(23)9-14(21)18(15)20(19(16)24)27-13-5-3-11(22)4-6-13/h3-6,9-10,16H,2,7-8H2,1H3
InChIKeyITAFECMTLQKTEY-UHFFFAOYSA-N
XLogP7.21
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.68
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[5-bromo-4-(4-chlorophenyl)sulfanyl-7-cyano-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]propanoic acid
CID 90919937
ethyl 1-bromo-10-(4-chlorophenyl)sulfanyl-3-fluoro-9-oxo-7,8-dihydro-6H-pyrido[1,2-a]indole-8-carboxylate
CID 58760777
[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
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-[(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
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
2-[10-(4-chlorophenyl)sulfanyl-1-(2-methylpropyl)-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid
CID 10410349
[10-[(4-chlorophenyl)methyl]-2-ethyl-1-methylsulfanyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl] acetate
CID 90919427
2-[5-(4-chlorophenyl)sulfanyl-4-methoxy-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
CID 44591806
(4S)-4-benzyl-3-[2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methylpyrrol-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetyl]-1,3-oxazolidin-2-one
CID 58760715
methyl 2-[4-(1,3-benzothiazol-2-ylsulfanyl)-5-bromo-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate
CID 90829205

Frequently Asked Questions

What is the IUPAC name of [5-bromo-4-(4-chlorophenyl)sulfanyl-7-iodo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl] propanoate?
The IUPAC name of [5-bromo-4-(4-chlorophenyl)sulfanyl-7-iodo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl] propanoate (CID 91340157) is [5-bromo-4-(4-chlorophenyl)sulfanyl-7-iodo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl] propanoate.
What is the SMILES notation for [5-bromo-4-(4-chlorophenyl)sulfanyl-7-iodo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl] propanoate?
The canonical SMILES for [5-bromo-4-(4-chlorophenyl)sulfanyl-7-iodo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl] propanoate is CCC(=O)OC1CCn2c1c(Sc1ccc(Cl)cc1)c1c(Br)cc(I)cc12.
What is the InChIKey of [5-bromo-4-(4-chlorophenyl)sulfanyl-7-iodo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl] propanoate?
The InChIKey is ITAFECMTLQKTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClINO2S/c1-2-17(25)26-16-7-8-24-15-10-12(23)9-14(21)18(15)20(19(16)24)27-13-5-3-11(22)4-6-13/h3-6,9-10,16H,2,7-8H2,1H3.
What are the key properties of [5-bromo-4-(4-chlorophenyl)sulfanyl-7-iodo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl] propanoate?
[5-bromo-4-(4-chlorophenyl)sulfanyl-7-iodo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl] propanoate has a molecular weight of 576.68 g/mol, XLogP of 7.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-4-(4-chlorophenyl)sulfanyl-7-iodo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl] propanoate is sourced from PubChem (CID 91340157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).