(1S,9S,10R,15S)-1'-benzyl-5'-chloro-8,8-dioxospiro[8λ6-thia-14-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-15,3'-indole]-2'-one

C27H23ClN2O3S — CID 139218176

IUPAC(1S,9S,10R,15S)-1'-benzyl-5'-chloro-8,8-dioxospiro[8λ6-thia-14-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-15,3'-indole]-2'-one
SMILESO=C1N(Cc2ccccc2)c2ccc(Cl)cc2[C@@]12[C@@H]1c3ccccc3S(=O)(=O)[C@@H]1[C@H]1CCCN12
InChIInChI=1S/C27H23ClN2O3S/c28-18-12-13-21-20(15-18)27(26(31)29(21)16-17-7-2-1-3-8-17)24-19-9-4-5-11-23(19)34(32,33)25(24)22-10-6-14-30(22)27/h1-5,7-9,11-13,15,22,24-25H,6,10,14,16H2/t22-,24-,25-,27-/m1/s1
InChIKeyIKFQPCYQKMOQFH-LYPBTDJXSA-N
MW491.01 g/mol
LogP4.50
Rot. Bonds2

About (1S,9S,10R,15S)-1'-benzyl-5'-chloro-8,8-dioxospiro[8λ6-thia-14-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-15,3'-indole]-2'-one

(1S,9S,10R,15S)-1'-benzyl-5'-chloro-8,8-dioxospiro[8λ6-thia-14-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-15,3'-indole]-2'-one (PubChem CID 139218176) has the molecular formula C27H23ClN2O3S and a molecular weight of 491.01 g/mol. Its IUPAC name is (1S,9S,10R,15S)-1'-benzyl-5'-chloro-8,8-dioxospiro[8λ6-thia-14-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-15,3'-indole]-2'-one.

Molecular Properties

Compound Name(1S,9S,10R,15S)-1'-benzyl-5'-chloro-8,8-dioxospiro[8λ6-thia-14-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-15,3'-indole]-2'-one
PubChem CID139218176
Molecular FormulaC27H23ClN2O3S
Molecular Weight491.01 g/mol
Exact Mass490.11
IUPAC Name(1S,9S,10R,15S)-1'-benzyl-5'-chloro-8,8-dioxospiro[8λ6-thia-14-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-15,3'-indole]-2'-one
SMILESO=C1N(Cc2ccccc2)c2ccc(Cl)cc2[C@@]12[C@@H]1c3ccccc3S(=O)(=O)[C@@H]1[C@H]1CCCN12
InChIInChI=1S/C27H23ClN2O3S/c28-18-12-13-21-20(15-18)27(26(31)29(21)16-17-7-2-1-3-8-17)24-19-9-4-5-11-23(19)34(32,33)25(24)22-10-6-14-30(22)27/h1-5,7-9,11-13,15,22,24-25H,6,10,14,16H2/t22-,24-,25-,27-/m1/s1
InChIKeyIKFQPCYQKMOQFH-LYPBTDJXSA-N
XLogP4.50
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.01
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,9S,10R,15S)-1'-benzyl-5'-chloro-8,8-dioxospiro[8λ6-thia-14-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-15,3'-indole]-2'-one with MolForge

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Related Compounds

CID 162408532
CID 162408532
(3aS,4S,8aS,8bS)-1'-benzyl-2-(4-chlorophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 124771144
methyl (1R,2R,3R,8S)-1'-benzyl-5'-chloro-3-(2-methoxy-2-oxoethyl)-1-(4-methylbenzoyl)-2'-oxospiro[5,6,7,8-tetrahydro-1H-pyrrolizine-2,3'-indole]-3-carboxylate
CID 122376244
(3aS,4S,8aR,8bS)-1'-benzyl-2-[3-(trifluoromethyl)phenyl]spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 98076307
(3aR,4S,8aR,8bS)-2-(5-chloro-2-methoxyphenyl)-1'-ethylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 41020595
1-benzyl-5-chloro-3-hydroxy-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)indol-2-one
CID 66522994
(3R)-1-benzyl-5-chloro-3-hydroxy-3-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]indol-2-one
CID 95731462
(3aR,4R,8aR,8bR)-2-(3-chlorophenyl)-1'-prop-2-enylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 26314582
2-benzylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,2'-indene]-1,1',3,3'-tetrone
CID 5132495
(3S,3'aR,8'aR,8'bR)-2'-benzylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 6554127
(1R,2R,3S)-2-benzoyl-1'-benzyl-5'-chloro-3-(4-methoxyphenyl)spiro[cyclopropane-1,3'-indole]-2'-one
CID 135027515
(3aR,4R,8aR,8bS)-1'-ethyl-2-(2-fluorophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 98195779

Frequently Asked Questions

What is the IUPAC name of (1S,9S,10R,15S)-1'-benzyl-5'-chloro-8,8-dioxospiro[8λ6-thia-14-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-15,3'-indole]-2'-one?
The IUPAC name of (1S,9S,10R,15S)-1'-benzyl-5'-chloro-8,8-dioxospiro[8λ6-thia-14-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-15,3'-indole]-2'-one (CID 139218176) is (1S,9S,10R,15S)-1'-benzyl-5'-chloro-8,8-dioxospiro[8λ6-thia-14-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-15,3'-indole]-2'-one.
What is the SMILES notation for (1S,9S,10R,15S)-1'-benzyl-5'-chloro-8,8-dioxospiro[8λ6-thia-14-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-15,3'-indole]-2'-one?
The canonical SMILES for (1S,9S,10R,15S)-1'-benzyl-5'-chloro-8,8-dioxospiro[8λ6-thia-14-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-15,3'-indole]-2'-one is O=C1N(Cc2ccccc2)c2ccc(Cl)cc2[C@@]12[C@@H]1c3ccccc3S(=O)(=O)[C@@H]1[C@H]1CCCN12.
What is the InChIKey of (1S,9S,10R,15S)-1'-benzyl-5'-chloro-8,8-dioxospiro[8λ6-thia-14-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-15,3'-indole]-2'-one?
The InChIKey is IKFQPCYQKMOQFH-LYPBTDJXSA-N. The full InChI is InChI=1S/C27H23ClN2O3S/c28-18-12-13-21-20(15-18)27(26(31)29(21)16-17-7-2-1-3-8-17)24-19-9-4-5-11-23(19)34(32,33)25(24)22-10-6-14-30(22)27/h1-5,7-9,11-13,15,22,24-25H,6,10,14,16H2/t22-,24-,25-,27-/m1/s1.
What are the key properties of (1S,9S,10R,15S)-1'-benzyl-5'-chloro-8,8-dioxospiro[8λ6-thia-14-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-15,3'-indole]-2'-one?
(1S,9S,10R,15S)-1'-benzyl-5'-chloro-8,8-dioxospiro[8λ6-thia-14-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-15,3'-indole]-2'-one has a molecular weight of 491.01 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,10R,15S)-1'-benzyl-5'-chloro-8,8-dioxospiro[8λ6-thia-14-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-15,3'-indole]-2'-one is sourced from PubChem (CID 139218176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).