2-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-2-fluoro-2-(3-fluorophenyl)sulfonyl-N,N-dimethylacetamide

C21H19ClF2N2O3S — CID 11328475

IUPAC2-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-2-fluoro-2-(3-fluorophenyl)sulfonyl-N,N-dimethylacetamide
SMILESCN(C)C(=O)C(F)(C1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C21H19ClF2N2O3S/c1-26(2)20(27)21(24,30(28,29)15-5-3-4-14(23)11-15)12-8-16-17-10-13(22)6-7-18(17)25-19(16)9-12/h3-7,10-12,25H,8-9H2,1-2H3
InChIKeyVCOOISFXECVQHF-UHFFFAOYSA-N
MW452.91 g/mol
LogP3.90
Rot. Bonds4

About 2-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-2-fluoro-2-(3-fluorophenyl)sulfonyl-N,N-dimethylacetamide

2-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-2-fluoro-2-(3-fluorophenyl)sulfonyl-N,N-dimethylacetamide (PubChem CID 11328475) has the molecular formula C21H19ClF2N2O3S and a molecular weight of 452.91 g/mol. Its IUPAC name is 2-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-2-fluoro-2-(3-fluorophenyl)sulfonyl-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-2-fluoro-2-(3-fluorophenyl)sulfonyl-N,N-dimethylacetamide
PubChem CID11328475
Molecular FormulaC21H19ClF2N2O3S
Molecular Weight452.91 g/mol
Exact Mass452.08
IUPAC Name2-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-2-fluoro-2-(3-fluorophenyl)sulfonyl-N,N-dimethylacetamide
SMILESCN(C)C(=O)C(F)(C1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C21H19ClF2N2O3S/c1-26(2)20(27)21(24,30(28,29)15-5-3-4-14(23)11-15)12-8-16-17-10-13(22)6-7-18(17)25-19(16)9-12/h3-7,10-12,25H,8-9H2,1-2H3
InChIKeyVCOOISFXECVQHF-UHFFFAOYSA-N
XLogP3.90
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.91
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-2-fluoro-2-(3-fluorophenyl)sulfonyl-N,N-dimethylacetamide?
The IUPAC name of 2-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-2-fluoro-2-(3-fluorophenyl)sulfonyl-N,N-dimethylacetamide (CID 11328475) is 2-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-2-fluoro-2-(3-fluorophenyl)sulfonyl-N,N-dimethylacetamide.
What is the SMILES notation for 2-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-2-fluoro-2-(3-fluorophenyl)sulfonyl-N,N-dimethylacetamide?
The canonical SMILES for 2-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-2-fluoro-2-(3-fluorophenyl)sulfonyl-N,N-dimethylacetamide is CN(C)C(=O)C(F)(C1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of 2-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-2-fluoro-2-(3-fluorophenyl)sulfonyl-N,N-dimethylacetamide?
The InChIKey is VCOOISFXECVQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N2O3S/c1-26(2)20(27)21(24,30(28,29)15-5-3-4-14(23)11-15)12-8-16-17-10-13(22)6-7-18(17)25-19(16)9-12/h3-7,10-12,25H,8-9H2,1-2H3.
What are the key properties of 2-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-2-fluoro-2-(3-fluorophenyl)sulfonyl-N,N-dimethylacetamide?
2-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-2-fluoro-2-(3-fluorophenyl)sulfonyl-N,N-dimethylacetamide has a molecular weight of 452.91 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-2-fluoro-2-(3-fluorophenyl)sulfonyl-N,N-dimethylacetamide is sourced from PubChem (CID 11328475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).