[4,6-dichloro-2-(pyrrolidin-3-ylcarbamoyl)-1H-indol-3-yl] 2,2,2-trifluoroacetate

C15H12Cl2F3N3O3 — CID 68713698

IUPAC[4,6-dichloro-2-(pyrrolidin-3-ylcarbamoyl)-1H-indol-3-yl] 2,2,2-trifluoroacetate
SMILESO=C(NC1CCNC1)c1[nH]c2cc(Cl)cc(Cl)c2c1OC(=O)C(F)(F)F
InChIInChI=1S/C15H12Cl2F3N3O3/c16-6-3-8(17)10-9(4-6)23-11(12(10)26-14(25)15(18,19)20)13(24)22-7-1-2-21-5-7/h3-4,7,21,23H,1-2,5H2,(H,22,24)
InChIKeyCVZMTEALUZYTDJ-UHFFFAOYSA-N
MW410.18 g/mol
LogP3.03
Rot. Bonds3

About [4,6-dichloro-2-(pyrrolidin-3-ylcarbamoyl)-1H-indol-3-yl] 2,2,2-trifluoroacetate

[4,6-dichloro-2-(pyrrolidin-3-ylcarbamoyl)-1H-indol-3-yl] 2,2,2-trifluoroacetate (PubChem CID 68713698) has the molecular formula C15H12Cl2F3N3O3 and a molecular weight of 410.18 g/mol. Its IUPAC name is [4,6-dichloro-2-(pyrrolidin-3-ylcarbamoyl)-1H-indol-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4,6-dichloro-2-(pyrrolidin-3-ylcarbamoyl)-1H-indol-3-yl] 2,2,2-trifluoroacetate
PubChem CID68713698
Molecular FormulaC15H12Cl2F3N3O3
Molecular Weight410.18 g/mol
Exact Mass409.02
IUPAC Name[4,6-dichloro-2-(pyrrolidin-3-ylcarbamoyl)-1H-indol-3-yl] 2,2,2-trifluoroacetate
SMILESO=C(NC1CCNC1)c1[nH]c2cc(Cl)cc(Cl)c2c1OC(=O)C(F)(F)F
InChIInChI=1S/C15H12Cl2F3N3O3/c16-6-3-8(17)10-9(4-6)23-11(12(10)26-14(25)15(18,19)20)13(24)22-7-1-2-21-5-7/h3-4,7,21,23H,1-2,5H2,(H,22,24)
InChIKeyCVZMTEALUZYTDJ-UHFFFAOYSA-N
XLogP3.03
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.18
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(pyrrolidin-3-ylcarbamoyl)-1H-indol-3-yl] 2,2,2-trifluoroacetate
CID 68711092
[2-(pyrrolidin-3-ylcarbamoyl)-3H-benzo[e]indol-1-yl] 2,2,2-trifluoroacetate
CID 68708895
4,6-dichloro-N-[(3R)-piperidin-3-yl]-1H-indole-2-carboxamide
CID 44555588
2,5-dichloro-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 79689600
3-chloro-4-fluoro-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 82878959
5-chloro-2-hydroxy-N-pyrrolidin-3-ylbenzamide
CID 62379160
4-chloro-1-ethyl-N-pyrrolidin-3-ylpyrrole-2-carboxamide
CID 62379148
4-chloro-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 79685775
3-chloro-2-fluoro-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 81265233
2,3-dichloro-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 79688100
2,5-dichloro-N-piperidin-4-ylbenzamide
CID 43345741
methyl 4,6-dichloro-3-hydroxy-1H-indole-2-carboxylate
CID 142664172

Frequently Asked Questions

What is the IUPAC name of [4,6-dichloro-2-(pyrrolidin-3-ylcarbamoyl)-1H-indol-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4,6-dichloro-2-(pyrrolidin-3-ylcarbamoyl)-1H-indol-3-yl] 2,2,2-trifluoroacetate (CID 68713698) is [4,6-dichloro-2-(pyrrolidin-3-ylcarbamoyl)-1H-indol-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4,6-dichloro-2-(pyrrolidin-3-ylcarbamoyl)-1H-indol-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4,6-dichloro-2-(pyrrolidin-3-ylcarbamoyl)-1H-indol-3-yl] 2,2,2-trifluoroacetate is O=C(NC1CCNC1)c1[nH]c2cc(Cl)cc(Cl)c2c1OC(=O)C(F)(F)F.
What is the InChIKey of [4,6-dichloro-2-(pyrrolidin-3-ylcarbamoyl)-1H-indol-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is CVZMTEALUZYTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2F3N3O3/c16-6-3-8(17)10-9(4-6)23-11(12(10)26-14(25)15(18,19)20)13(24)22-7-1-2-21-5-7/h3-4,7,21,23H,1-2,5H2,(H,22,24).
What are the key properties of [4,6-dichloro-2-(pyrrolidin-3-ylcarbamoyl)-1H-indol-3-yl] 2,2,2-trifluoroacetate?
[4,6-dichloro-2-(pyrrolidin-3-ylcarbamoyl)-1H-indol-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 410.18 g/mol, XLogP of 3.03, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-dichloro-2-(pyrrolidin-3-ylcarbamoyl)-1H-indol-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68713698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).