1'-[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoyl]spiro[2H-indole-3,4'-piperidine]-1-sulfonyl chloride

C27H34ClN3O5S — CID 143048890

IUPAC1'-[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoyl]spiro[2H-indole-3,4'-piperidine]-1-sulfonyl chloride
SMILESCC(C)(C)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(=O)(=O)Cl)c1ccccc12
InChIInChI=1S/C27H34ClN3O5S/c1-26(2,3)25(33)29-22(18-36-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37(28,34)35)23-12-8-7-11-21(23)27/h4-12,22H,13-19H2,1-3H3,(H,29,33)/t22-/m1/s1
InChIKeyPISVTAVYTODMLV-JOCHJYFZSA-N
MW548.11 g/mol
LogP3.60
Rot. Bonds7

About 1'-[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoyl]spiro[2H-indole-3,4'-piperidine]-1-sulfonyl chloride

1'-[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoyl]spiro[2H-indole-3,4'-piperidine]-1-sulfonyl chloride (PubChem CID 143048890) has the molecular formula C27H34ClN3O5S and a molecular weight of 548.11 g/mol. Its IUPAC name is 1'-[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoyl]spiro[2H-indole-3,4'-piperidine]-1-sulfonyl chloride.

Molecular Properties

Compound Name1'-[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoyl]spiro[2H-indole-3,4'-piperidine]-1-sulfonyl chloride
PubChem CID143048890
Molecular FormulaC27H34ClN3O5S
Molecular Weight548.11 g/mol
Exact Mass547.19
IUPAC Name1'-[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoyl]spiro[2H-indole-3,4'-piperidine]-1-sulfonyl chloride
SMILESCC(C)(C)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(=O)(=O)Cl)c1ccccc12
InChIInChI=1S/C27H34ClN3O5S/c1-26(2,3)25(33)29-22(18-36-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37(28,34)35)23-12-8-7-11-21(23)27/h4-12,22H,13-19H2,1-3H3,(H,29,33)/t22-/m1/s1
InChIKeyPISVTAVYTODMLV-JOCHJYFZSA-N
XLogP3.60
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.11
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-methyl-1-[[1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]azanium
CID 23529195
2-amino-2-methyl-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide;methanesulfonic acid
CID 6450830
2-amino-N-[1-[1-(benzenesulfonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
CID 19030533
(2S)-2-amino-N-[2-methyl-1-[[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide
CID 170408622
2-amino-N-[1-(5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
CID 19030482
tert-butyl N-[1-[[(2R)-1-(5-bromo-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 22875133
2-amino-2-methyl-N-[(2R)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-4-oxo-1-phenylmethoxybutan-2-yl]propanamide
CID 10187254
2-amino-2-methyl-N-[(2R)-1-oxo-3-phenylmethoxy-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]propanamide;hydrochloride
CID 22867367
tert-butyl 2-(aminomethyl)-3-[[(2R)-1-(5-bromo-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-3-oxopropanoate
CID 67838164
N-[1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-8-azabicyclo[3.2.1]octane-3-sulfonamide
CID 154201030
N-[1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]formamide
CID 143048893
2-[(2-aminoacetyl)amino]-2-methyl-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenoxypropan-2-yl]propanamide
CID 170343289

Frequently Asked Questions

What is the IUPAC name of 1'-[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoyl]spiro[2H-indole-3,4'-piperidine]-1-sulfonyl chloride?
The IUPAC name of 1'-[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoyl]spiro[2H-indole-3,4'-piperidine]-1-sulfonyl chloride (CID 143048890) is 1'-[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoyl]spiro[2H-indole-3,4'-piperidine]-1-sulfonyl chloride.
What is the SMILES notation for 1'-[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoyl]spiro[2H-indole-3,4'-piperidine]-1-sulfonyl chloride?
The canonical SMILES for 1'-[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoyl]spiro[2H-indole-3,4'-piperidine]-1-sulfonyl chloride is CC(C)(C)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(=O)(=O)Cl)c1ccccc12.
What is the InChIKey of 1'-[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoyl]spiro[2H-indole-3,4'-piperidine]-1-sulfonyl chloride?
The InChIKey is PISVTAVYTODMLV-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H34ClN3O5S/c1-26(2,3)25(33)29-22(18-36-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37(28,34)35)23-12-8-7-11-21(23)27/h4-12,22H,13-19H2,1-3H3,(H,29,33)/t22-/m1/s1.
What are the key properties of 1'-[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoyl]spiro[2H-indole-3,4'-piperidine]-1-sulfonyl chloride?
1'-[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoyl]spiro[2H-indole-3,4'-piperidine]-1-sulfonyl chloride has a molecular weight of 548.11 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoyl]spiro[2H-indole-3,4'-piperidine]-1-sulfonyl chloride is sourced from PubChem (CID 143048890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).