(3S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-[2-[5-(dimethylamino)-2-methylbenzimidazol-1-yl]ethyl]spiro[1H-indole-3,2'-pyrrolidine]-2-one

C33H34Cl2FN5O — CID 154999395

IUPAC(3S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-[2-[5-(dimethylamino)-2-methylbenzimidazol-1-yl]ethyl]spiro[1H-indole-3,2'-pyrrolidine]-2-one
SMILESCc1nc2cc(N(C)C)ccc2n1CC[C@H]1C[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)N1CC1CC1
InChIInChI=1S/C33H34Cl2FN5O/c1-19-37-29-17-22(39(2)3)10-12-30(29)40(19)14-13-23-16-26(24-5-4-6-27(35)31(24)36)33(41(23)18-20-7-8-20)25-11-9-21(34)15-28(25)38-32(33)42/h4-6,9-12,15,17,20,23,26H,7-8,13-14,16,18H2,1-3H3,(H,38,42)/t23-,26+,33+/m0/s1
InChIKeyLWMWDNKSCQTUBU-IBTIJVNASA-N
MW606.57 g/mol
LogP7.36
Rot. Bonds7

About (3S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-[2-[5-(dimethylamino)-2-methylbenzimidazol-1-yl]ethyl]spiro[1H-indole-3,2'-pyrrolidine]-2-one

(3S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-[2-[5-(dimethylamino)-2-methylbenzimidazol-1-yl]ethyl]spiro[1H-indole-3,2'-pyrrolidine]-2-one (PubChem CID 154999395) has the molecular formula C33H34Cl2FN5O and a molecular weight of 606.57 g/mol. Its IUPAC name is (3S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-[2-[5-(dimethylamino)-2-methylbenzimidazol-1-yl]ethyl]spiro[1H-indole-3,2'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(3S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-[2-[5-(dimethylamino)-2-methylbenzimidazol-1-yl]ethyl]spiro[1H-indole-3,2'-pyrrolidine]-2-one
PubChem CID154999395
Molecular FormulaC33H34Cl2FN5O
Molecular Weight606.57 g/mol
Exact Mass605.21
IUPAC Name(3S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-[2-[5-(dimethylamino)-2-methylbenzimidazol-1-yl]ethyl]spiro[1H-indole-3,2'-pyrrolidine]-2-one
SMILESCc1nc2cc(N(C)C)ccc2n1CC[C@H]1C[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)N1CC1CC1
InChIInChI=1S/C33H34Cl2FN5O/c1-19-37-29-17-22(39(2)3)10-12-30(29)40(19)14-13-23-16-26(24-5-4-6-27(35)31(24)36)33(41(23)18-20-7-8-20)25-11-9-21(34)15-28(25)38-32(33)42/h4-6,9-12,15,17,20,23,26H,7-8,13-14,16,18H2,1-3H3,(H,38,42)/t23-,26+,33+/m0/s1
InChIKeyLWMWDNKSCQTUBU-IBTIJVNASA-N
XLogP7.36
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.57
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-[2-[5-(dimethylamino)-2-methylbenzimidazol-1-yl]ethyl]spiro[1H-indole-3,2'-pyrrolidine]-2-one with MolForge

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Related Compounds

(3S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(hydroxymethyl)-1'-[(2-methylcyclopropyl)methyl]spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 138646707
(3S,3'R,5'R)-6-chloro-3'-(3-chloro-2,4-difluorophenyl)-1'-(cyclopropylmethyl)-5'-(hydroxymethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 138646527
methyl 3-[[(2'R,3S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]methoxy]-6-methyl-1H-indazole-5-carboxylate
CID 130381250
(3S,3'S,4'S,5'R)-4'-amino-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-[(1S)-1-hydroxyethyl]spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 130381341
methyl 4-[acetyl-[2-[(2'R,3S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]ethyl]amino]benzoate
CID 146426316
(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-14'-methyl-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-12'-carboxylic acid;methane
CID 159085068
1-[(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-yl]cyclopropane-1-carboxylic acid
CID 129028611
(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-13'-(morpholine-4-carbonyl)spiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-2-one;methane
CID 158674381
methane;methyl (10S,11R,12S,14R)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-4-carboxylate
CID 159782774
(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-12',14'-dimethyl-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid;methane
CID 161433488
(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-12'-methoxy-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid;methane
CID 161046361
(3S,3'R,3'aS,7'aS)-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-6-methylspiro[1H-indole-3,2'-3,3a,5,6,7,7a-hexahydroindole]-2,4'-dione
CID 147900086

Frequently Asked Questions

What is the IUPAC name of (3S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-[2-[5-(dimethylamino)-2-methylbenzimidazol-1-yl]ethyl]spiro[1H-indole-3,2'-pyrrolidine]-2-one?
The IUPAC name of (3S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-[2-[5-(dimethylamino)-2-methylbenzimidazol-1-yl]ethyl]spiro[1H-indole-3,2'-pyrrolidine]-2-one (CID 154999395) is (3S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-[2-[5-(dimethylamino)-2-methylbenzimidazol-1-yl]ethyl]spiro[1H-indole-3,2'-pyrrolidine]-2-one.
What is the SMILES notation for (3S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-[2-[5-(dimethylamino)-2-methylbenzimidazol-1-yl]ethyl]spiro[1H-indole-3,2'-pyrrolidine]-2-one?
The canonical SMILES for (3S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-[2-[5-(dimethylamino)-2-methylbenzimidazol-1-yl]ethyl]spiro[1H-indole-3,2'-pyrrolidine]-2-one is Cc1nc2cc(N(C)C)ccc2n1CC[C@H]1C[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)N1CC1CC1.
What is the InChIKey of (3S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-[2-[5-(dimethylamino)-2-methylbenzimidazol-1-yl]ethyl]spiro[1H-indole-3,2'-pyrrolidine]-2-one?
The InChIKey is LWMWDNKSCQTUBU-IBTIJVNASA-N. The full InChI is InChI=1S/C33H34Cl2FN5O/c1-19-37-29-17-22(39(2)3)10-12-30(29)40(19)14-13-23-16-26(24-5-4-6-27(35)31(24)36)33(41(23)18-20-7-8-20)25-11-9-21(34)15-28(25)38-32(33)42/h4-6,9-12,15,17,20,23,26H,7-8,13-14,16,18H2,1-3H3,(H,38,42)/t23-,26+,33+/m0/s1.
What are the key properties of (3S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-[2-[5-(dimethylamino)-2-methylbenzimidazol-1-yl]ethyl]spiro[1H-indole-3,2'-pyrrolidine]-2-one?
(3S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-[2-[5-(dimethylamino)-2-methylbenzimidazol-1-yl]ethyl]spiro[1H-indole-3,2'-pyrrolidine]-2-one has a molecular weight of 606.57 g/mol, XLogP of 7.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-[2-[5-(dimethylamino)-2-methylbenzimidazol-1-yl]ethyl]spiro[1H-indole-3,2'-pyrrolidine]-2-one is sourced from PubChem (CID 154999395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).