N-(4-aminocyclohexyl)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

C29H35Cl2FN4O2 — CID 75966646

IUPACN-(4-aminocyclohexyl)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
SMILESCC(C)(C)CC1NC(C(=O)NC2CCC(N)CC2)C(c2cccc(Cl)c2)C12C(=O)Nc1cc(Cl)c(F)cc12
InChIInChI=1S/C29H35Cl2FN4O2/c1-28(2,3)14-23-29(19-12-21(32)20(31)13-22(19)35-27(29)38)24(15-5-4-6-16(30)11-15)25(36-23)26(37)34-18-9-7-17(33)8-10-18/h4-6,11-13,17-18,23-25,36H,7-10,14,33H2,1-3H3,(H,34,37)(H,35,38)
InChIKeyYZLMHCPVZTXDRG-UHFFFAOYSA-N
MW561.53 g/mol
LogP5.27
Rot. Bonds4

About N-(4-aminocyclohexyl)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

N-(4-aminocyclohexyl)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 75966646) has the molecular formula C29H35Cl2FN4O2 and a molecular weight of 561.53 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
PubChem CID75966646
Molecular FormulaC29H35Cl2FN4O2
Molecular Weight561.53 g/mol
Exact Mass560.21
IUPAC NameN-(4-aminocyclohexyl)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
SMILESCC(C)(C)CC1NC(C(=O)NC2CCC(N)CC2)C(c2cccc(Cl)c2)C12C(=O)Nc1cc(Cl)c(F)cc12
InChIInChI=1S/C29H35Cl2FN4O2/c1-28(2,3)14-23-29(19-12-21(32)20(31)13-22(19)35-27(29)38)24(15-5-4-6-16(30)11-15)25(36-23)26(37)34-18-9-7-17(33)8-10-18/h4-6,11-13,17-18,23-25,36H,7-10,14,33H2,1-3H3,(H,34,37)(H,35,38)
InChIKeyYZLMHCPVZTXDRG-UHFFFAOYSA-N
XLogP5.27
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.53
LogP ≤ 55.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2'R,3S,3'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[(1S,3R)-3-hydroxycyclopentyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 163993968
(2'R,3R,3'R,5'S)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 69498011
(3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-N-(2-cyclopentylethyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 70309886
(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[(4-hydroxycyclohexyl)methyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 148767604
6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-(3-hydroxypropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 58254358
(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-(5-hydroxypentyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 70308633
(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[3-[(1S,3R)-3-hydroxycyclopentyl]propyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[3-[(1S,3S)-3-hydroxycyclopentyl]propyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[3-[(1R,3S)-3-hydroxycyclopentyl]propyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[3-[(1R,3S)-3-hydroxycyclopentyl]propyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 160519974
6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxo-N-[(E)-4-oxobut-1-enyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 123927101
(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[5-hydroxy-4-(hydroxymethyl)pentyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 24998824
ethyl (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate;2,2,2-trifluoroacetic acid
CID 159692745
(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[(3S)-3-hydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 58254224
(3R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-(4-hydroxycyclohexyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 130215108

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The IUPAC name of N-(4-aminocyclohexyl)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (CID 75966646) is N-(4-aminocyclohexyl)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The canonical SMILES for N-(4-aminocyclohexyl)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is CC(C)(C)CC1NC(C(=O)NC2CCC(N)CC2)C(c2cccc(Cl)c2)C12C(=O)Nc1cc(Cl)c(F)cc12.
What is the InChIKey of N-(4-aminocyclohexyl)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The InChIKey is YZLMHCPVZTXDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35Cl2FN4O2/c1-28(2,3)14-23-29(19-12-21(32)20(31)13-22(19)35-27(29)38)24(15-5-4-6-16(30)11-15)25(36-23)26(37)34-18-9-7-17(33)8-10-18/h4-6,11-13,17-18,23-25,36H,7-10,14,33H2,1-3H3,(H,34,37)(H,35,38).
What are the key properties of N-(4-aminocyclohexyl)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
N-(4-aminocyclohexyl)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 561.53 g/mol, XLogP of 5.27, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 75966646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).