ethyl (1S,3S,8S)-5'-bromo-7'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate

C18H21BrN2O3 — CID 7353455

IUPACethyl (1S,3S,8S)-5'-bromo-7'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@]2(C(=O)Nc3c(C)cc(Br)cc32)N2CCC[C@@H]12
InChIInChI=1S/C18H21BrN2O3/c1-3-24-16(22)12-9-18(21-6-4-5-14(12)21)13-8-11(19)7-10(2)15(13)20-17(18)23/h7-8,12,14H,3-6,9H2,1-2H3,(H,20,23)/t12-,14-,18-/m0/s1
InChIKeyBBMYCHCIBYQNEH-YEWDVWPNSA-N
MW393.28 g/mol
LogP2.95
Rot. Bonds2

About ethyl (1S,3S,8S)-5'-bromo-7'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate

ethyl (1S,3S,8S)-5'-bromo-7'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate (PubChem CID 7353455) has the molecular formula C18H21BrN2O3 and a molecular weight of 393.28 g/mol. Its IUPAC name is ethyl (1S,3S,8S)-5'-bromo-7'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3S,8S)-5'-bromo-7'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate
PubChem CID7353455
Molecular FormulaC18H21BrN2O3
Molecular Weight393.28 g/mol
Exact Mass392.07
IUPAC Nameethyl (1S,3S,8S)-5'-bromo-7'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@]2(C(=O)Nc3c(C)cc(Br)cc32)N2CCC[C@@H]12
InChIInChI=1S/C18H21BrN2O3/c1-3-24-16(22)12-9-18(21-6-4-5-14(12)21)13-8-11(19)7-10(2)15(13)20-17(18)23/h7-8,12,14H,3-6,9H2,1-2H3,(H,20,23)/t12-,14-,18-/m0/s1
InChIKeyBBMYCHCIBYQNEH-YEWDVWPNSA-N
XLogP2.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (1S,3S,8S)-5'-bromo-7'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate with MolForge

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Related Compounds

ethyl (1R,3S,8R)-5'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate
CID 11899106
methyl (1S,3S,8R)-5'-amino-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate
CID 11889776
ethyl spiro[1,2,5,6,7,8-hexahydropyrrolizine-3,1'-cyclopentane]-1-carboxylate
CID 4913249
methyl (1S,3S,8S)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate
CID 129408698
5-bromo-3-hydroxy-7-methyl-3-(2-oxopropyl)-1H-indol-2-one
CID 52983472
ethyl 1-(5-bromo-3-methyl-2-pyridinyl)pyrrolidine-2-carboxylate
CID 79718437
ethyl 4-[(3R,3'aS,8'aS,8'bS)-5-chloro-7-methyl-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]benzoate
CID 124800830
methyl 5'-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate
CID 168556657
ethyl 2-(7-bromo-5-methyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetate
CID 82184634
ethyl (1'R,3R,8'R)-7-methyl-2-oxospiro[1H-indole-3,3'-2,4,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium]-1'-carboxylate
CID 11899101
cis-ethyl (1S,2R)-2-pyrrolidin-1-ylcyclohexane-1-carboxylate
CID 12917208
ethyl (1R,8R)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 71374744

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3S,8S)-5'-bromo-7'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate?
The IUPAC name of ethyl (1S,3S,8S)-5'-bromo-7'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate (CID 7353455) is ethyl (1S,3S,8S)-5'-bromo-7'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate.
What is the SMILES notation for ethyl (1S,3S,8S)-5'-bromo-7'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate?
The canonical SMILES for ethyl (1S,3S,8S)-5'-bromo-7'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate is CCOC(=O)[C@H]1C[C@]2(C(=O)Nc3c(C)cc(Br)cc32)N2CCC[C@@H]12.
What is the InChIKey of ethyl (1S,3S,8S)-5'-bromo-7'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate?
The InChIKey is BBMYCHCIBYQNEH-YEWDVWPNSA-N. The full InChI is InChI=1S/C18H21BrN2O3/c1-3-24-16(22)12-9-18(21-6-4-5-14(12)21)13-8-11(19)7-10(2)15(13)20-17(18)23/h7-8,12,14H,3-6,9H2,1-2H3,(H,20,23)/t12-,14-,18-/m0/s1.
What are the key properties of ethyl (1S,3S,8S)-5'-bromo-7'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate?
ethyl (1S,3S,8S)-5'-bromo-7'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate has a molecular weight of 393.28 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3S,8S)-5'-bromo-7'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate is sourced from PubChem (CID 7353455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).