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

C36H42ClN3O5 — CID 18724751

IUPACN-(7-chloro-4-hydroxy-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)-3-[2-(4-methyl-2-pentylphenoxy)butanoylamino]benzamide
SMILESCCCCCc1cc(C)ccc1OC(CC)C(=O)Nc1cccc(C(=O)Nc2cc(Cl)c3c(c2O)C2(CCCCC2)C(=O)N3)c1
InChIInChI=1S/C36H42ClN3O5/c1-4-6-8-12-23-19-22(3)15-16-29(23)45-28(5-2)34(43)38-25-14-11-13-24(20-25)33(42)39-27-21-26(37)31-30(32(27)41)36(35(44)40-31)17-9-7-10-18-36/h11,13-16,19-21,28,41H,4-10,12,17-18H2,1-3H3,(H,38,43)(H,39,42)(H,40,44)
InChIKeyUUYDAJOSGDQRLT-UHFFFAOYSA-N
MW632.20 g/mol
LogP8.29
Rot. Bonds11

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

N-(7-chloro-4-hydroxy-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)-3-[2-(4-methyl-2-pentylphenoxy)butanoylamino]benzamide (PubChem CID 18724751) has the molecular formula C36H42ClN3O5 and a molecular weight of 632.20 g/mol. Its IUPAC name is N-(7-chloro-4-hydroxy-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)-3-[2-(4-methyl-2-pentylphenoxy)butanoylamino]benzamide.

Molecular Properties

Compound NameN-(7-chloro-4-hydroxy-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)-3-[2-(4-methyl-2-pentylphenoxy)butanoylamino]benzamide
PubChem CID18724751
Molecular FormulaC36H42ClN3O5
Molecular Weight632.20 g/mol
Exact Mass631.28
IUPAC NameN-(7-chloro-4-hydroxy-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)-3-[2-(4-methyl-2-pentylphenoxy)butanoylamino]benzamide
SMILESCCCCCc1cc(C)ccc1OC(CC)C(=O)Nc1cccc(C(=O)Nc2cc(Cl)c3c(c2O)C2(CCCCC2)C(=O)N3)c1
InChIInChI=1S/C36H42ClN3O5/c1-4-6-8-12-23-19-22(3)15-16-29(23)45-28(5-2)34(43)38-25-14-11-13-24(20-25)33(42)39-27-21-26(37)31-30(32(27)41)36(35(44)40-31)17-9-7-10-18-36/h11,13-16,19-21,28,41H,4-10,12,17-18H2,1-3H3,(H,38,43)(H,39,42)(H,40,44)
InChIKeyUUYDAJOSGDQRLT-UHFFFAOYSA-N
XLogP8.29
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.20
LogP ≤ 58.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-methyl-2-pentylphenoxy)butanoylamino]benzamide?
The IUPAC name of N-(7-chloro-4-hydroxy-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)-3-[2-(4-methyl-2-pentylphenoxy)butanoylamino]benzamide (CID 18724751) is N-(7-chloro-4-hydroxy-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)-3-[2-(4-methyl-2-pentylphenoxy)butanoylamino]benzamide.
What is the SMILES notation for N-(7-chloro-4-hydroxy-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)-3-[2-(4-methyl-2-pentylphenoxy)butanoylamino]benzamide?
The canonical SMILES for N-(7-chloro-4-hydroxy-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)-3-[2-(4-methyl-2-pentylphenoxy)butanoylamino]benzamide is CCCCCc1cc(C)ccc1OC(CC)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-(4-methyl-2-pentylphenoxy)butanoylamino]benzamide?
The InChIKey is UUYDAJOSGDQRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42ClN3O5/c1-4-6-8-12-23-19-22(3)15-16-29(23)45-28(5-2)34(43)38-25-14-11-13-24(20-25)33(42)39-27-21-26(37)31-30(32(27)41)36(35(44)40-31)17-9-7-10-18-36/h11,13-16,19-21,28,41H,4-10,12,17-18H2,1-3H3,(H,38,43)(H,39,42)(H,40,44).
What are the key properties of N-(7-chloro-4-hydroxy-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)-3-[2-(4-methyl-2-pentylphenoxy)butanoylamino]benzamide?
N-(7-chloro-4-hydroxy-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)-3-[2-(4-methyl-2-pentylphenoxy)butanoylamino]benzamide has a molecular weight of 632.20 g/mol, XLogP of 8.29, 11 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-(4-methyl-2-pentylphenoxy)butanoylamino]benzamide is sourced from PubChem (CID 18724751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).