3-[1'-acetyl-5-(cyclohexanecarbonylamino)-2-cyclopropylspiro[2H-indole-3,4'-piperidine]-1-yl]sulfonylbenzamide

C31H38N4O5S — CID 118167702

IUPAC3-[1'-acetyl-5-(cyclohexanecarbonylamino)-2-cyclopropylspiro[2H-indole-3,4'-piperidine]-1-yl]sulfonylbenzamide
SMILESCC(=O)N1CCC2(CC1)c1cc(NC(=O)C3CCCCC3)ccc1N(S(=O)(=O)c1cccc(C(N)=O)c1)C2C1CC1
InChIInChI=1S/C31H38N4O5S/c1-20(36)34-16-14-31(15-17-34)26-19-24(33-30(38)22-6-3-2-4-7-22)12-13-27(26)35(28(31)21-10-11-21)41(39,40)25-9-5-8-23(18-25)29(32)37/h5,8-9,12-13,18-19,21-22,28H,2-4,6-7,10-11,14-17H2,1H3,(H2,32,37)(H,33,38)
InChIKeyNHEGSTPDTJUPIE-UHFFFAOYSA-N
MW578.74 g/mol
LogP4.17
Rot. Bonds6

About 3-[1'-acetyl-5-(cyclohexanecarbonylamino)-2-cyclopropylspiro[2H-indole-3,4'-piperidine]-1-yl]sulfonylbenzamide

3-[1'-acetyl-5-(cyclohexanecarbonylamino)-2-cyclopropylspiro[2H-indole-3,4'-piperidine]-1-yl]sulfonylbenzamide (PubChem CID 118167702) has the molecular formula C31H38N4O5S and a molecular weight of 578.74 g/mol. Its IUPAC name is 3-[1'-acetyl-5-(cyclohexanecarbonylamino)-2-cyclopropylspiro[2H-indole-3,4'-piperidine]-1-yl]sulfonylbenzamide.

Molecular Properties

Compound Name3-[1'-acetyl-5-(cyclohexanecarbonylamino)-2-cyclopropylspiro[2H-indole-3,4'-piperidine]-1-yl]sulfonylbenzamide
PubChem CID118167702
Molecular FormulaC31H38N4O5S
Molecular Weight578.74 g/mol
Exact Mass578.26
IUPAC Name3-[1'-acetyl-5-(cyclohexanecarbonylamino)-2-cyclopropylspiro[2H-indole-3,4'-piperidine]-1-yl]sulfonylbenzamide
SMILESCC(=O)N1CCC2(CC1)c1cc(NC(=O)C3CCCCC3)ccc1N(S(=O)(=O)c1cccc(C(N)=O)c1)C2C1CC1
InChIInChI=1S/C31H38N4O5S/c1-20(36)34-16-14-31(15-17-34)26-19-24(33-30(38)22-6-3-2-4-7-22)12-13-27(26)35(28(31)21-10-11-21)41(39,40)25-9-5-8-23(18-25)29(32)37/h5,8-9,12-13,18-19,21-22,28H,2-4,6-7,10-11,14-17H2,1H3,(H2,32,37)(H,33,38)
InChIKeyNHEGSTPDTJUPIE-UHFFFAOYSA-N
XLogP4.17
TPSA129.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.74
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-yl]cyclohexanecarboxamide
CID 71666835
1'-acetyl-N-(3-chlorophenyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 118179166
1-acetyl-N-(3-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
CID 31297742
3-[[2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoic acid
CID 71667545
2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-N-(3-sulfamoylphenyl)spiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 142721545
1'-acetyl-N-(5-chloro-2-fluorophenyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 118179044
methyl 3-[[2-cyclopropyl-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonylspiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoate
CID 71666390
(3R)-3-N-(3-pyrrolidin-1-ylsulfonylphenyl)piperidine-1,3-dicarboxamide
CID 9073712
(3S)-1-acetyl-N-[3-(dimethylsulfamoyl)phenyl]piperidine-3-carboxamide
CID 9208005
1-(3-acetylphenyl)sulfonyl-N-(3-methoxyphenyl)piperidine-4-carboxamide
CID 8714129
(3S)-1-acetyl-N-(4-carbamoylphenyl)piperidine-3-carboxamide
CID 9207172
1-acetyl-N-(3-methylsulfonylphenyl)piperidine-4-carboxamide
CID 33156130

Frequently Asked Questions

What is the IUPAC name of 3-[1'-acetyl-5-(cyclohexanecarbonylamino)-2-cyclopropylspiro[2H-indole-3,4'-piperidine]-1-yl]sulfonylbenzamide?
The IUPAC name of 3-[1'-acetyl-5-(cyclohexanecarbonylamino)-2-cyclopropylspiro[2H-indole-3,4'-piperidine]-1-yl]sulfonylbenzamide (CID 118167702) is 3-[1'-acetyl-5-(cyclohexanecarbonylamino)-2-cyclopropylspiro[2H-indole-3,4'-piperidine]-1-yl]sulfonylbenzamide.
What is the SMILES notation for 3-[1'-acetyl-5-(cyclohexanecarbonylamino)-2-cyclopropylspiro[2H-indole-3,4'-piperidine]-1-yl]sulfonylbenzamide?
The canonical SMILES for 3-[1'-acetyl-5-(cyclohexanecarbonylamino)-2-cyclopropylspiro[2H-indole-3,4'-piperidine]-1-yl]sulfonylbenzamide is CC(=O)N1CCC2(CC1)c1cc(NC(=O)C3CCCCC3)ccc1N(S(=O)(=O)c1cccc(C(N)=O)c1)C2C1CC1.
What is the InChIKey of 3-[1'-acetyl-5-(cyclohexanecarbonylamino)-2-cyclopropylspiro[2H-indole-3,4'-piperidine]-1-yl]sulfonylbenzamide?
The InChIKey is NHEGSTPDTJUPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O5S/c1-20(36)34-16-14-31(15-17-34)26-19-24(33-30(38)22-6-3-2-4-7-22)12-13-27(26)35(28(31)21-10-11-21)41(39,40)25-9-5-8-23(18-25)29(32)37/h5,8-9,12-13,18-19,21-22,28H,2-4,6-7,10-11,14-17H2,1H3,(H2,32,37)(H,33,38).
What are the key properties of 3-[1'-acetyl-5-(cyclohexanecarbonylamino)-2-cyclopropylspiro[2H-indole-3,4'-piperidine]-1-yl]sulfonylbenzamide?
3-[1'-acetyl-5-(cyclohexanecarbonylamino)-2-cyclopropylspiro[2H-indole-3,4'-piperidine]-1-yl]sulfonylbenzamide has a molecular weight of 578.74 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1'-acetyl-5-(cyclohexanecarbonylamino)-2-cyclopropylspiro[2H-indole-3,4'-piperidine]-1-yl]sulfonylbenzamide is sourced from PubChem (CID 118167702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).