(2S,3S,8R)-2'-oxo-N-phenylspiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide

C21H21N3O2 — CID 162978594

IUPAC(2S,3S,8R)-2'-oxo-N-phenylspiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
SMILESO=C(Nc1ccccc1)[C@H]1C[C@H]2CCCN2[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C21H21N3O2/c25-19(22-14-7-2-1-3-8-14)17-13-15-9-6-12-24(15)21(17)16-10-4-5-11-18(16)23-20(21)26/h1-5,7-8,10-11,15,17H,6,9,12-13H2,(H,22,25)(H,23,26)/t15-,17-,21-/m1/s1
InChIKeyBGNAVPVVCKLCJF-QLVMHMETSA-N
MW347.42 g/mol
LogP2.96
Rot. Bonds2

About (2S,3S,8R)-2'-oxo-N-phenylspiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide

(2S,3S,8R)-2'-oxo-N-phenylspiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide (PubChem CID 162978594) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is (2S,3S,8R)-2'-oxo-N-phenylspiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,8R)-2'-oxo-N-phenylspiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
PubChem CID162978594
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name(2S,3S,8R)-2'-oxo-N-phenylspiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
SMILESO=C(Nc1ccccc1)[C@H]1C[C@H]2CCCN2[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C21H21N3O2/c25-19(22-14-7-2-1-3-8-14)17-13-15-9-6-12-24(15)21(17)16-10-4-5-11-18(16)23-20(21)26/h1-5,7-8,10-11,15,17H,6,9,12-13H2,(H,22,25)(H,23,26)/t15-,17-,21-/m1/s1
InChIKeyBGNAVPVVCKLCJF-QLVMHMETSA-N
XLogP2.96
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[[(2R,3S,8S)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]benzoate
CID 26913533
methyl 2-[[(2S,3S,8R)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]benzoate
CID 83283948
(2S,3R,8R)-N-(4-methylcyclohexyl)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 164695936
methyl 3-[[(2S,3R,8R)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]thiophene-2-carboxylate
CID 156585744
(2S,3R,8R)-N-[2-(4-fluorophenyl)ethyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 163318712
(5R,6S,8R)-6-(piperazine-1-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 163315487
(2S,3R,8R)-2'-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]spiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 163304744
5'-bromo-N-(4-methoxyphenyl)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 73400372
(2S,3R,8R)-N-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 163305639
N-[(3-chlorophenyl)methyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 46274187
(2S,3S,8R)-1'-methyl-N-(4-methylphenyl)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-indole]-2-carboxamide
CID 86771857
1'-methyl-N-(4-methylphenyl)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-indole]-2-carboxamide
CID 22553781

Frequently Asked Questions

What is the IUPAC name of (2S,3S,8R)-2'-oxo-N-phenylspiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide?
The IUPAC name of (2S,3S,8R)-2'-oxo-N-phenylspiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide (CID 162978594) is (2S,3S,8R)-2'-oxo-N-phenylspiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide.
What is the SMILES notation for (2S,3S,8R)-2'-oxo-N-phenylspiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide?
The canonical SMILES for (2S,3S,8R)-2'-oxo-N-phenylspiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide is O=C(Nc1ccccc1)[C@H]1C[C@H]2CCCN2[C@@]12C(=O)Nc1ccccc12.
What is the InChIKey of (2S,3S,8R)-2'-oxo-N-phenylspiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide?
The InChIKey is BGNAVPVVCKLCJF-QLVMHMETSA-N. The full InChI is InChI=1S/C21H21N3O2/c25-19(22-14-7-2-1-3-8-14)17-13-15-9-6-12-24(15)21(17)16-10-4-5-11-18(16)23-20(21)26/h1-5,7-8,10-11,15,17H,6,9,12-13H2,(H,22,25)(H,23,26)/t15-,17-,21-/m1/s1.
What are the key properties of (2S,3S,8R)-2'-oxo-N-phenylspiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide?
(2S,3S,8R)-2'-oxo-N-phenylspiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide has a molecular weight of 347.42 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,8R)-2'-oxo-N-phenylspiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide is sourced from PubChem (CID 162978594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).