(2S,3R,8R)-7'-chloro-N-(4-methoxyphenyl)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide

C22H22ClN3O3 — CID 40920404

IUPAC(2S,3R,8R)-7'-chloro-N-(4-methoxyphenyl)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
SMILESCOc1ccc(NC(=O)[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2c(Cl)cccc23)cc1
InChIInChI=1S/C22H22ClN3O3/c1-29-15-9-7-13(8-10-15)24-20(27)17-12-14-4-3-11-26(14)22(17)16-5-2-6-18(23)19(16)25-21(22)28/h2,5-10,14,17H,3-4,11-12H2,1H3,(H,24,27)(H,25,28)/t14-,17-,22+/m1/s1
InChIKeyZAWMPHYQFCUMKA-SRVWHDFXSA-N
MW411.89 g/mol
LogP3.62
Rot. Bonds3

About (2S,3R,8R)-7'-chloro-N-(4-methoxyphenyl)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide

(2S,3R,8R)-7'-chloro-N-(4-methoxyphenyl)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide (PubChem CID 40920404) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is (2S,3R,8R)-7'-chloro-N-(4-methoxyphenyl)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide.

Molecular Properties

Compound Name(2S,3R,8R)-7'-chloro-N-(4-methoxyphenyl)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
PubChem CID40920404
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Name(2S,3R,8R)-7'-chloro-N-(4-methoxyphenyl)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
SMILESCOc1ccc(NC(=O)[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2c(Cl)cccc23)cc1
InChIInChI=1S/C22H22ClN3O3/c1-29-15-9-7-13(8-10-15)24-20(27)17-12-14-4-3-11-26(14)22(17)16-5-2-6-18(23)19(16)25-21(22)28/h2,5-10,14,17H,3-4,11-12H2,1H3,(H,24,27)(H,25,28)/t14-,17-,22+/m1/s1
InChIKeyZAWMPHYQFCUMKA-SRVWHDFXSA-N
XLogP3.62
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3R,8R)-7'-chloro-N-(4-methoxyphenyl)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide with MolForge

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Related Compounds

(2R,3S,8R)-7'-chloro-N-(4-methoxyphenyl)-5'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 26884913
(2S,3S,8R)-5'-chloro-N-(4-methoxyphenyl)-7'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 26885465
5'-bromo-N-(4-methoxyphenyl)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 73400372
(2S,3S,8R)-2'-oxo-N-phenylspiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 162978594
(2S,3R,8R)-N-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 163305639
ethyl 4-[(6',7'-dimethyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl)amino]benzoate
CID 73256576
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,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
(2R,3R,8R)-N-(5-chloro-2-methoxyphenyl)-5'-fluoro-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 93115311
N-(2-chlorophenyl)-1'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-indole]-2-carboxamide
CID 22553750
(2S,3S,8R)-N-(5-chloro-2-methoxyphenyl)-5'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 163083002

Frequently Asked Questions

What is the IUPAC name of (2S,3R,8R)-7'-chloro-N-(4-methoxyphenyl)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide?
The IUPAC name of (2S,3R,8R)-7'-chloro-N-(4-methoxyphenyl)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide (CID 40920404) is (2S,3R,8R)-7'-chloro-N-(4-methoxyphenyl)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide.
What is the SMILES notation for (2S,3R,8R)-7'-chloro-N-(4-methoxyphenyl)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide?
The canonical SMILES for (2S,3R,8R)-7'-chloro-N-(4-methoxyphenyl)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide is COc1ccc(NC(=O)[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2c(Cl)cccc23)cc1.
What is the InChIKey of (2S,3R,8R)-7'-chloro-N-(4-methoxyphenyl)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide?
The InChIKey is ZAWMPHYQFCUMKA-SRVWHDFXSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-29-15-9-7-13(8-10-15)24-20(27)17-12-14-4-3-11-26(14)22(17)16-5-2-6-18(23)19(16)25-21(22)28/h2,5-10,14,17H,3-4,11-12H2,1H3,(H,24,27)(H,25,28)/t14-,17-,22+/m1/s1.
What are the key properties of (2S,3R,8R)-7'-chloro-N-(4-methoxyphenyl)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide?
(2S,3R,8R)-7'-chloro-N-(4-methoxyphenyl)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide has a molecular weight of 411.89 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,8R)-7'-chloro-N-(4-methoxyphenyl)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide is sourced from PubChem (CID 40920404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).