3-butan-2-yl-2-(4,6-dichloro-1H-indole-2-carbonyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide

C21H25Cl2N3O2 — CID 175891171

IUPAC3-butan-2-yl-2-(4,6-dichloro-1H-indole-2-carbonyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
SMILESCCC(C)C1(C(N)=O)C2CCCC2CN1C(=O)c1cc2c(Cl)cc(Cl)cc2[nH]1
InChIInChI=1S/C21H25Cl2N3O2/c1-3-11(2)21(20(24)28)15-6-4-5-12(15)10-26(21)19(27)18-9-14-16(23)7-13(22)8-17(14)25-18/h7-9,11-12,15,25H,3-6,10H2,1-2H3,(H2,24,28)
InChIKeyOWGRRDROZVPHDG-UHFFFAOYSA-N
MW422.36 g/mol
LogP4.62
Rot. Bonds4

About 3-butan-2-yl-2-(4,6-dichloro-1H-indole-2-carbonyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide

3-butan-2-yl-2-(4,6-dichloro-1H-indole-2-carbonyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide (PubChem CID 175891171) has the molecular formula C21H25Cl2N3O2 and a molecular weight of 422.36 g/mol. Its IUPAC name is 3-butan-2-yl-2-(4,6-dichloro-1H-indole-2-carbonyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

Compound Name3-butan-2-yl-2-(4,6-dichloro-1H-indole-2-carbonyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
PubChem CID175891171
Molecular FormulaC21H25Cl2N3O2
Molecular Weight422.36 g/mol
Exact Mass421.13
IUPAC Name3-butan-2-yl-2-(4,6-dichloro-1H-indole-2-carbonyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
SMILESCCC(C)C1(C(N)=O)C2CCCC2CN1C(=O)c1cc2c(Cl)cc(Cl)cc2[nH]1
InChIInChI=1S/C21H25Cl2N3O2/c1-3-11(2)21(20(24)28)15-6-4-5-12(15)10-26(21)19(27)18-9-14-16(23)7-13(22)8-17(14)25-18/h7-9,11-12,15,25H,3-6,10H2,1-2H3,(H2,24,28)
InChIKeyOWGRRDROZVPHDG-UHFFFAOYSA-N
XLogP4.62
TPSA79.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-2-(4,6-dichloro-1H-indole-2-carbonyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide?
The IUPAC name of 3-butan-2-yl-2-(4,6-dichloro-1H-indole-2-carbonyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide (CID 175891171) is 3-butan-2-yl-2-(4,6-dichloro-1H-indole-2-carbonyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide.
What is the SMILES notation for 3-butan-2-yl-2-(4,6-dichloro-1H-indole-2-carbonyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide?
The canonical SMILES for 3-butan-2-yl-2-(4,6-dichloro-1H-indole-2-carbonyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide is CCC(C)C1(C(N)=O)C2CCCC2CN1C(=O)c1cc2c(Cl)cc(Cl)cc2[nH]1.
What is the InChIKey of 3-butan-2-yl-2-(4,6-dichloro-1H-indole-2-carbonyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is OWGRRDROZVPHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N3O2/c1-3-11(2)21(20(24)28)15-6-4-5-12(15)10-26(21)19(27)18-9-14-16(23)7-13(22)8-17(14)25-18/h7-9,11-12,15,25H,3-6,10H2,1-2H3,(H2,24,28).
What are the key properties of 3-butan-2-yl-2-(4,6-dichloro-1H-indole-2-carbonyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide?
3-butan-2-yl-2-(4,6-dichloro-1H-indole-2-carbonyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 422.36 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-2-(4,6-dichloro-1H-indole-2-carbonyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 175891171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).