4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide

C17H20ClFN4O — CID 163922543

IUPAC4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide
SMILESCc1[nH]c2c(C(N)=O)cc(F)c(N3CCC4CNCC4C3)c2c1Cl
InChIInChI=1S/C17H20ClFN4O/c1-8-14(18)13-15(22-8)11(17(20)24)4-12(19)16(13)23-3-2-9-5-21-6-10(9)7-23/h4,9-10,21-22H,2-3,5-7H2,1H3,(H2,20,24)
InChIKeyRBQVCPWHGCDDCF-UHFFFAOYSA-N
MW350.83 g/mol
LogP2.41
Rot. Bonds2

About 4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide

4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide (PubChem CID 163922543) has the molecular formula C17H20ClFN4O and a molecular weight of 350.83 g/mol. Its IUPAC name is 4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide.

Molecular Properties

Compound Name4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide
PubChem CID163922543
Molecular FormulaC17H20ClFN4O
Molecular Weight350.83 g/mol
Exact Mass350.13
IUPAC Name4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide
SMILESCc1[nH]c2c(C(N)=O)cc(F)c(N3CCC4CNCC4C3)c2c1Cl
InChIInChI=1S/C17H20ClFN4O/c1-8-14(18)13-15(22-8)11(17(20)24)4-12(19)16(13)23-3-2-9-5-21-6-10(9)7-23/h4,9-10,21-22H,2-3,5-7H2,1H3,(H2,20,24)
InChIKeyRBQVCPWHGCDDCF-UHFFFAOYSA-N
XLogP2.41
TPSA74.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide?
The IUPAC name of 4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide (CID 163922543) is 4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide.
What is the SMILES notation for 4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide?
The canonical SMILES for 4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide is Cc1[nH]c2c(C(N)=O)cc(F)c(N3CCC4CNCC4C3)c2c1Cl.
What is the InChIKey of 4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide?
The InChIKey is RBQVCPWHGCDDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN4O/c1-8-14(18)13-15(22-8)11(17(20)24)4-12(19)16(13)23-3-2-9-5-21-6-10(9)7-23/h4,9-10,21-22H,2-3,5-7H2,1H3,(H2,20,24).
What are the key properties of 4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide?
4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide has a molecular weight of 350.83 g/mol, XLogP of 2.41, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide is sourced from PubChem (CID 163922543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).