methyl 2-[4-(1,3-benzothiazol-2-ylsulfanyl)-5-bromo-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate

C21H16BrFN2O2S2 — CID 90829205

IUPACmethyl 2-[4-(1,3-benzothiazol-2-ylsulfanyl)-5-bromo-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate
SMILESCOC(=O)CC1CCn2c1c(Sc1nc3ccccc3s1)c1c(Br)cc(F)cc12
InChIInChI=1S/C21H16BrFN2O2S2/c1-27-17(26)8-11-6-7-25-15-10-12(23)9-13(22)18(15)20(19(11)25)29-21-24-14-4-2-3-5-16(14)28-21/h2-5,9-11H,6-8H2,1H3
InChIKeyPBZSYMUXHGSKQA-UHFFFAOYSA-N
MW491.41 g/mol
LogP6.35
Rot. Bonds4

About methyl 2-[4-(1,3-benzothiazol-2-ylsulfanyl)-5-bromo-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate

methyl 2-[4-(1,3-benzothiazol-2-ylsulfanyl)-5-bromo-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate (PubChem CID 90829205) has the molecular formula C21H16BrFN2O2S2 and a molecular weight of 491.41 g/mol. Its IUPAC name is methyl 2-[4-(1,3-benzothiazol-2-ylsulfanyl)-5-bromo-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(1,3-benzothiazol-2-ylsulfanyl)-5-bromo-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate
PubChem CID90829205
Molecular FormulaC21H16BrFN2O2S2
Molecular Weight491.41 g/mol
Exact Mass489.98
IUPAC Namemethyl 2-[4-(1,3-benzothiazol-2-ylsulfanyl)-5-bromo-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate
SMILESCOC(=O)CC1CCn2c1c(Sc1nc3ccccc3s1)c1c(Br)cc(F)cc12
InChIInChI=1S/C21H16BrFN2O2S2/c1-27-17(26)8-11-6-7-25-15-10-12(23)9-13(22)18(15)20(19(11)25)29-21-24-14-4-2-3-5-16(14)28-21/h2-5,9-11H,6-8H2,1H3
InChIKeyPBZSYMUXHGSKQA-UHFFFAOYSA-N
XLogP6.35
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.41
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-(1,3-benzothiazol-2-ylsulfanyl)-5-bromo-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[5-bromo-7-fluoro-4-(naphthalene-2-carbonyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate
CID 91170727
methyl 2-[(4R,6S)-6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-oxo-1,3-dioxan-4-yl]acetate
CID 155774710
[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 46805898
methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-4-oxobutanoate
CID 57312228
4-(1,3-benzothiazol-2-ylsulfanyl)-2-bromobenzoic acid
CID 107282625
sodium;hydride;methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-4-oxobutanoate
CID 173407496
N-[[3-(1,3-benzothiazol-2-ylsulfanyl)-5-fluorophenyl]methyl]ethanamine
CID 106533950
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-bromo-4-methoxyphenyl)acetamide
CID 3588623
ethyl 1-bromo-10-(4-chlorophenyl)sulfanyl-3-fluoro-9-oxo-7,8-dihydro-6H-pyrido[1,2-a]indole-8-carboxylate
CID 58760777
1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-3-(1,3-benzothiazol-2-ylsulfanyl)propan-1-one
CID 3758604
4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-difluorobenzaldehyde
CID 63802848
4-(1,3-benzothiazol-2-ylsulfanyl)-3-bromobenzoic acid
CID 82800722

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(1,3-benzothiazol-2-ylsulfanyl)-5-bromo-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate?
The IUPAC name of 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) is methyl 2-[4-(1,3-benzothiazol-2-ylsulfanyl)-5-bromo-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-(1,3-benzothiazol-2-ylsulfanyl)-5-bromo-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate?
The canonical SMILES for methyl 2-[4-(1,3-benzothiazol-2-ylsulfanyl)-5-bromo-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate is COC(=O)CC1CCn2c1c(Sc1nc3ccccc3s1)c1c(Br)cc(F)cc12.
What is the InChIKey of methyl 2-[4-(1,3-benzothiazol-2-ylsulfanyl)-5-bromo-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate?
The InChIKey is PBZSYMUXHGSKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrFN2O2S2/c1-27-17(26)8-11-6-7-25-15-10-12(23)9-13(22)18(15)20(19(11)25)29-21-24-14-4-2-3-5-16(14)28-21/h2-5,9-11H,6-8H2,1H3.
What are the key properties of methyl 2-[4-(1,3-benzothiazol-2-ylsulfanyl)-5-bromo-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate?
methyl 2-[4-(1,3-benzothiazol-2-ylsulfanyl)-5-bromo-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate has a molecular weight of 491.41 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(1,3-benzothiazol-2-ylsulfanyl)-5-bromo-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate is sourced from PubChem (CID 90829205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).