2-(4,6-difluoro-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

C17H16F2N2O3 — CID 175447390

IUPAC2-(4,6-difluoro-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESO=C(O)C1C2CCCC2CN1C(=O)c1cc2c(F)cc(F)cc2[nH]1
InChIInChI=1S/C17H16F2N2O3/c18-9-4-12(19)11-6-14(20-13(11)5-9)16(22)21-7-8-2-1-3-10(8)15(21)17(23)24/h4-6,8,10,15,20H,1-3,7H2,(H,23,24)
InChIKeyKMZXMDYNMJAQIK-UHFFFAOYSA-N
MW334.32 g/mol
LogP2.77
Rot. Bonds2

About 2-(4,6-difluoro-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

2-(4,6-difluoro-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 175447390) has the molecular formula C17H16F2N2O3 and a molecular weight of 334.32 g/mol. Its IUPAC name is 2-(4,6-difluoro-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-(4,6-difluoro-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID175447390
Molecular FormulaC17H16F2N2O3
Molecular Weight334.32 g/mol
Exact Mass334.11
IUPAC Name2-(4,6-difluoro-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESO=C(O)C1C2CCCC2CN1C(=O)c1cc2c(F)cc(F)cc2[nH]1
InChIInChI=1S/C17H16F2N2O3/c18-9-4-12(19)11-6-14(20-13(11)5-9)16(22)21-7-8-2-1-3-10(8)15(21)17(23)24/h4-6,8,10,15,20H,1-3,7H2,(H,23,24)
InChIKeyKMZXMDYNMJAQIK-UHFFFAOYSA-N
XLogP2.77
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,3aS,6aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-(4,6-difluoro-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 162681979
2-(4,5-dichloro-1H-pyrrole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890796
2-(3-bromo-5-fluorobenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890895
2-(3-fluoro-4-methylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890574
2-(1H-pyrazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890418
(3R,3aS,6aR)-2-(5-fluoro-2-methoxybenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 129468139
(3R)-1-(6-bromo-4-fluoro-1H-indole-2-carbonyl)piperidine-3-carboxylic acid
CID 125132752
2-(4-methylsulfanylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890424
(3S,3aS,6aR)-2-acetyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 141323765
2-(3-iodobenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890595
tert-butyl (3S,3aS,6aR)-2-(1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 162695325
2-(2-hydroxy-5-iodobenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 107731468

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-difluoro-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 2-(4,6-difluoro-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 175447390) is 2-(4,6-difluoro-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-(4,6-difluoro-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-(4,6-difluoro-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is O=C(O)C1C2CCCC2CN1C(=O)c1cc2c(F)cc(F)cc2[nH]1.
What is the InChIKey of 2-(4,6-difluoro-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is KMZXMDYNMJAQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O3/c18-9-4-12(19)11-6-14(20-13(11)5-9)16(22)21-7-8-2-1-3-10(8)15(21)17(23)24/h4-6,8,10,15,20H,1-3,7H2,(H,23,24).
What are the key properties of 2-(4,6-difluoro-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
2-(4,6-difluoro-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 334.32 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-difluoro-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 175447390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).