N-(7-chloro-4-hydroxy-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)-3-[2-(2,4-dimethylphenoxy)butanoylamino]benzamide

C32H34ClN3O5 — CID 20686495

IUPACN-(7-chloro-4-hydroxy-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)-3-[2-(2,4-dimethylphenoxy)butanoylamino]benzamide
SMILESCCC(Oc1ccc(C)cc1C)C(=O)Nc1cccc(C(=O)Nc2cc(Cl)c3c(c2O)C2(CCCCC2)C(=O)N3)c1
InChIInChI=1S/C32H34ClN3O5/c1-4-24(41-25-12-11-18(2)15-19(25)3)30(39)34-21-10-8-9-20(16-21)29(38)35-23-17-22(33)27-26(28(23)37)32(31(40)36-27)13-6-5-7-14-32/h8-12,15-17,24,37H,4-7,13-14H2,1-3H3,(H,34,39)(H,35,38)(H,36,40)
InChIKeyBTZDTVLHEJBGAU-UHFFFAOYSA-N
MW576.09 g/mol
LogP6.86
Rot. Bonds7

About N-(7-chloro-4-hydroxy-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)-3-[2-(2,4-dimethylphenoxy)butanoylamino]benzamide

N-(7-chloro-4-hydroxy-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)-3-[2-(2,4-dimethylphenoxy)butanoylamino]benzamide (PubChem CID 20686495) has the molecular formula C32H34ClN3O5 and a molecular weight of 576.09 g/mol. Its IUPAC name is N-(7-chloro-4-hydroxy-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)-3-[2-(2,4-dimethylphenoxy)butanoylamino]benzamide.

Molecular Properties

Compound NameN-(7-chloro-4-hydroxy-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)-3-[2-(2,4-dimethylphenoxy)butanoylamino]benzamide
PubChem CID20686495
Molecular FormulaC32H34ClN3O5
Molecular Weight576.09 g/mol
Exact Mass575.22
IUPAC NameN-(7-chloro-4-hydroxy-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)-3-[2-(2,4-dimethylphenoxy)butanoylamino]benzamide
SMILESCCC(Oc1ccc(C)cc1C)C(=O)Nc1cccc(C(=O)Nc2cc(Cl)c3c(c2O)C2(CCCCC2)C(=O)N3)c1
InChIInChI=1S/C32H34ClN3O5/c1-4-24(41-25-12-11-18(2)15-19(25)3)30(39)34-21-10-8-9-20(16-21)29(38)35-23-17-22(33)27-26(28(23)37)32(31(40)36-27)13-6-5-7-14-32/h8-12,15-17,24,37H,4-7,13-14H2,1-3H3,(H,34,39)(H,35,38)(H,36,40)
InChIKeyBTZDTVLHEJBGAU-UHFFFAOYSA-N
XLogP6.86
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.09
LogP ≤ 56.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-hydroxy-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)-3-[2-(2,4-dimethylphenoxy)butanoylamino]benzamide?
The IUPAC name of N-(7-chloro-4-hydroxy-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)-3-[2-(2,4-dimethylphenoxy)butanoylamino]benzamide (CID 20686495) is N-(7-chloro-4-hydroxy-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)-3-[2-(2,4-dimethylphenoxy)butanoylamino]benzamide.
What is the SMILES notation for N-(7-chloro-4-hydroxy-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)-3-[2-(2,4-dimethylphenoxy)butanoylamino]benzamide?
The canonical SMILES for N-(7-chloro-4-hydroxy-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)-3-[2-(2,4-dimethylphenoxy)butanoylamino]benzamide is CCC(Oc1ccc(C)cc1C)C(=O)Nc1cccc(C(=O)Nc2cc(Cl)c3c(c2O)C2(CCCCC2)C(=O)N3)c1.
What is the InChIKey of N-(7-chloro-4-hydroxy-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)-3-[2-(2,4-dimethylphenoxy)butanoylamino]benzamide?
The InChIKey is BTZDTVLHEJBGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN3O5/c1-4-24(41-25-12-11-18(2)15-19(25)3)30(39)34-21-10-8-9-20(16-21)29(38)35-23-17-22(33)27-26(28(23)37)32(31(40)36-27)13-6-5-7-14-32/h8-12,15-17,24,37H,4-7,13-14H2,1-3H3,(H,34,39)(H,35,38)(H,36,40).
What are the key properties of N-(7-chloro-4-hydroxy-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)-3-[2-(2,4-dimethylphenoxy)butanoylamino]benzamide?
N-(7-chloro-4-hydroxy-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)-3-[2-(2,4-dimethylphenoxy)butanoylamino]benzamide has a molecular weight of 576.09 g/mol, XLogP of 6.86, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-4-hydroxy-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)-3-[2-(2,4-dimethylphenoxy)butanoylamino]benzamide is sourced from PubChem (CID 20686495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).