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

C23H21ClFNO2S — CID 86594287

IUPACmethyl 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-prop-1-en-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate
SMILESC=C(C)c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)OC
InChIInChI=1S/C23H21ClFNO2S/c1-13(2)18-11-16(25)12-19-21(18)23(29-17-6-4-15(24)5-7-17)22-14(8-9-26(19)22)10-20(27)28-3/h4-7,11-12,14H,1,8-10H2,2-3H3
InChIKeyRDRBQZUELMFXOO-UHFFFAOYSA-N
MW429.94 g/mol
LogP6.67
Rot. Bonds5

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

methyl 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-prop-1-en-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate (PubChem CID 86594287) has the molecular formula C23H21ClFNO2S and a molecular weight of 429.94 g/mol. Its IUPAC name is methyl 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-prop-1-en-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-prop-1-en-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate
PubChem CID86594287
Molecular FormulaC23H21ClFNO2S
Molecular Weight429.94 g/mol
Exact Mass429.10
IUPAC Namemethyl 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-prop-1-en-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate
SMILESC=C(C)c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)OC
InChIInChI=1S/C23H21ClFNO2S/c1-13(2)18-11-16(25)12-19-21(18)23(29-17-6-4-15(24)5-7-17)22-14(8-9-26(19)22)10-20(27)28-3/h4-7,11-12,14H,1,8-10H2,2-3H3
InChIKeyRDRBQZUELMFXOO-UHFFFAOYSA-N
XLogP6.67
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.94
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-prop-1-en-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate with MolForge

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Related Compounds

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CID 10112823
CID 10114504
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CID 10136631
CID 10136631
CID 10136760
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CID 10158956
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CID 10161062
CID 10161062
CID 10162132
CID 10162132
CID 10204113
CID 10204113

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-prop-1-en-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate?
The IUPAC name of methyl 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-prop-1-en-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate (CID 86594287) is methyl 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-prop-1-en-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-prop-1-en-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate?
The canonical SMILES for methyl 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-prop-1-en-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate is C=C(C)c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)OC.
What is the InChIKey of methyl 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-prop-1-en-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate?
The InChIKey is RDRBQZUELMFXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFNO2S/c1-13(2)18-11-16(25)12-19-21(18)23(29-17-6-4-15(24)5-7-17)22-14(8-9-26(19)22)10-20(27)28-3/h4-7,11-12,14H,1,8-10H2,2-3H3.
What are the key properties of methyl 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-prop-1-en-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate?
methyl 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-prop-1-en-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate has a molecular weight of 429.94 g/mol, XLogP of 6.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-prop-1-en-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate is sourced from PubChem (CID 86594287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).