(4S,9aS)-3-methyl-4-phenyl-4,5,7,8,9,9a-hexahydropyrrolo[2,3-g]indolizine;hydrobromide

C17H21BrN2 — CID 54585658

IUPAC(4S,9aS)-3-methyl-4-phenyl-4,5,7,8,9,9a-hexahydropyrrolo[2,3-g]indolizine;hydrobromide
SMILESBr.Cn1ccc2c1[C@@H](c1ccccc1)CN1CCC[C@@H]21
InChIInChI=1S/C17H20N2.BrH/c1-18-11-9-14-16-8-5-10-19(16)12-15(17(14)18)13-6-3-2-4-7-13;/h2-4,6-7,9,11,15-16H,5,8,10,12H2,1H3;1H/t15-,16+;/m1./s1
InChIKeyXRODTFPDSBPXJT-RCPFAERMSA-N
MW333.27 g/mol
LogP3.89
Rot. Bonds1

About (4S,9aS)-3-methyl-4-phenyl-4,5,7,8,9,9a-hexahydropyrrolo[2,3-g]indolizine;hydrobromide

(4S,9aS)-3-methyl-4-phenyl-4,5,7,8,9,9a-hexahydropyrrolo[2,3-g]indolizine;hydrobromide (PubChem CID 54585658) has the molecular formula C17H21BrN2 and a molecular weight of 333.27 g/mol. Its IUPAC name is (4S,9aS)-3-methyl-4-phenyl-4,5,7,8,9,9a-hexahydropyrrolo[2,3-g]indolizine;hydrobromide.

Molecular Properties

Compound Name(4S,9aS)-3-methyl-4-phenyl-4,5,7,8,9,9a-hexahydropyrrolo[2,3-g]indolizine;hydrobromide
PubChem CID54585658
Molecular FormulaC17H21BrN2
Molecular Weight333.27 g/mol
Exact Mass332.09
IUPAC Name(4S,9aS)-3-methyl-4-phenyl-4,5,7,8,9,9a-hexahydropyrrolo[2,3-g]indolizine;hydrobromide
SMILESBr.Cn1ccc2c1[C@@H](c1ccccc1)CN1CCC[C@@H]21
InChIInChI=1S/C17H20N2.BrH/c1-18-11-9-14-16-8-5-10-19(16)12-15(17(14)18)13-6-3-2-4-7-13;/h2-4,6-7,9,11,15-16H,5,8,10,12H2,1H3;1H/t15-,16+;/m1./s1
InChIKeyXRODTFPDSBPXJT-RCPFAERMSA-N
XLogP3.89
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S,9aS)-3-methyl-4-phenyl-4,5,7,8,9,9a-hexahydropyrrolo[2,3-g]indolizine;hydrobromide?
The IUPAC name of (4S,9aS)-3-methyl-4-phenyl-4,5,7,8,9,9a-hexahydropyrrolo[2,3-g]indolizine;hydrobromide (CID 54585658) is (4S,9aS)-3-methyl-4-phenyl-4,5,7,8,9,9a-hexahydropyrrolo[2,3-g]indolizine;hydrobromide.
What is the SMILES notation for (4S,9aS)-3-methyl-4-phenyl-4,5,7,8,9,9a-hexahydropyrrolo[2,3-g]indolizine;hydrobromide?
The canonical SMILES for (4S,9aS)-3-methyl-4-phenyl-4,5,7,8,9,9a-hexahydropyrrolo[2,3-g]indolizine;hydrobromide is Br.Cn1ccc2c1[C@@H](c1ccccc1)CN1CCC[C@@H]21.
What is the InChIKey of (4S,9aS)-3-methyl-4-phenyl-4,5,7,8,9,9a-hexahydropyrrolo[2,3-g]indolizine;hydrobromide?
The InChIKey is XRODTFPDSBPXJT-RCPFAERMSA-N. The full InChI is InChI=1S/C17H20N2.BrH/c1-18-11-9-14-16-8-5-10-19(16)12-15(17(14)18)13-6-3-2-4-7-13;/h2-4,6-7,9,11,15-16H,5,8,10,12H2,1H3;1H/t15-,16+;/m1./s1.
What are the key properties of (4S,9aS)-3-methyl-4-phenyl-4,5,7,8,9,9a-hexahydropyrrolo[2,3-g]indolizine;hydrobromide?
(4S,9aS)-3-methyl-4-phenyl-4,5,7,8,9,9a-hexahydropyrrolo[2,3-g]indolizine;hydrobromide has a molecular weight of 333.27 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9aS)-3-methyl-4-phenyl-4,5,7,8,9,9a-hexahydropyrrolo[2,3-g]indolizine;hydrobromide is sourced from PubChem (CID 54585658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).