[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methoxyethyl)-6-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl] acetate

C23H23ClFNO3S — CID 91526948

IUPAC[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methoxyethyl)-6-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl] acetate
SMILESCOC(C)c1c(C)c(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1OC(C)=O
InChIInChI=1S/C23H23ClFNO3S/c1-12-17(25)11-18-21(20(12)13(2)28-4)23(30-16-7-5-15(24)6-8-16)22-19(29-14(3)27)9-10-26(18)22/h5-8,11,13,19H,9-10H2,1-4H3
InChIKeyZOXZEVUGIINKCX-UHFFFAOYSA-N
MW447.96 g/mol
LogP6.61
Rot. Bonds5

About [4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methoxyethyl)-6-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl] acetate

[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methoxyethyl)-6-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl] acetate (PubChem CID 91526948) has the molecular formula C23H23ClFNO3S and a molecular weight of 447.96 g/mol. Its IUPAC name is [4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methoxyethyl)-6-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl] acetate.

Molecular Properties

Compound Name[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methoxyethyl)-6-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl] acetate
PubChem CID91526948
Molecular FormulaC23H23ClFNO3S
Molecular Weight447.96 g/mol
Exact Mass447.11
IUPAC Name[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methoxyethyl)-6-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl] acetate
SMILESCOC(C)c1c(C)c(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1OC(C)=O
InChIInChI=1S/C23H23ClFNO3S/c1-12-17(25)11-18-21(20(12)13(2)28-4)23(30-16-7-5-15(24)6-8-16)22-19(29-14(3)27)9-10-26(18)22/h5-8,11,13,19H,9-10H2,1-4H3
InChIKeyZOXZEVUGIINKCX-UHFFFAOYSA-N
XLogP6.61
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.96
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
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-[5-bromo-4-(4-chlorophenyl)sulfanyl-7-cyano-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]propanoic acid
CID 90919937
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-[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-[(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-[10-(4-chlorophenyl)sulfanyl-1-(2-methylpropyl)-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid
CID 10410349
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-[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
[4-amino-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl] acetate
CID 69285765
3-acetyl-2-(4-chlorophenyl)sulfanylbenzoic acid
CID 91875813

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methoxyethyl)-6-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl] acetate?
The IUPAC name of [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) is [4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methoxyethyl)-6-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl] acetate.
What is the SMILES notation for [4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methoxyethyl)-6-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl] acetate?
The canonical SMILES for [4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methoxyethyl)-6-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl] acetate is COC(C)c1c(C)c(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1OC(C)=O.
What is the InChIKey of [4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methoxyethyl)-6-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl] acetate?
The InChIKey is ZOXZEVUGIINKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFNO3S/c1-12-17(25)11-18-21(20(12)13(2)28-4)23(30-16-7-5-15(24)6-8-16)22-19(29-14(3)27)9-10-26(18)22/h5-8,11,13,19H,9-10H2,1-4H3.
What are the key properties of [4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methoxyethyl)-6-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl] acetate?
[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methoxyethyl)-6-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl] acetate has a molecular weight of 447.96 g/mol, XLogP of 6.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methoxyethyl)-6-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl] acetate is sourced from PubChem (CID 91526948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).