(E)-N-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-phenylprop-2-enamide

C31H33Cl2N3O3S — CID 44536652

IUPAC(E)-N-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-phenylprop-2-enamide
SMILESCS(=O)(=O)N1CC2(CCN(CCC(NC(=O)/C=C/c3ccccc3)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc21
InChIInChI=1S/C31H33Cl2N3O3S/c1-40(38,39)36-22-31(25-9-5-6-10-29(25)36)16-19-35(20-17-31)18-15-28(24-12-13-26(32)27(33)21-24)34-30(37)14-11-23-7-3-2-4-8-23/h2-14,21,28H,15-20,22H2,1H3,(H,34,37)/b14-11+
InChIKeyCZLTVXNYOSUZAA-SDNWHVSQSA-N
MW598.60 g/mol
LogP6.07
Rot. Bonds8

About (E)-N-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-phenylprop-2-enamide

(E)-N-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-phenylprop-2-enamide (PubChem CID 44536652) has the molecular formula C31H33Cl2N3O3S and a molecular weight of 598.60 g/mol. Its IUPAC name is (E)-N-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-phenylprop-2-enamide
PubChem CID44536652
Molecular FormulaC31H33Cl2N3O3S
Molecular Weight598.60 g/mol
Exact Mass597.16
IUPAC Name(E)-N-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-phenylprop-2-enamide
SMILESCS(=O)(=O)N1CC2(CCN(CCC(NC(=O)/C=C/c3ccccc3)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc21
InChIInChI=1S/C31H33Cl2N3O3S/c1-40(38,39)36-22-31(25-9-5-6-10-29(25)36)16-19-35(20-17-31)18-15-28(24-12-13-26(32)27(33)21-24)34-30(37)14-11-23-7-3-2-4-8-23/h2-14,21,28H,15-20,22H2,1H3,(H,34,37)/b14-11+
InChIKeyCZLTVXNYOSUZAA-SDNWHVSQSA-N
XLogP6.07
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.60
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-(3,4-dichlorophenyl)-3-[3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]piperidin-1-yl]-phenylmethanone
CID 10258592
1-benzyl-5-(3,4-dichlorophenyl)-5-[3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]piperidin-2-one
CID 9852376
(2R)-2-(benzylamino)-3-[(3,4-dichlorophenyl)methylsulfanyl]-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one
CID 44297293
2-(benzylamino)-5-(3,4-dichlorophenyl)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)pentan-1-one
CID 44297434
2-(benzylamino)-3-[(3,4-dichlorophenyl)methyl-methylamino]-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one
CID 44297602
2-(benzylamino)-3-[(3,4-dichlorophenyl)methylamino]-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one
CID 44297648
(2R)-2-(benzylamino)-3-[(3,4-dichlorophenyl)methylsulfonyl]-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one
CID 44297649
2-(benzylamino)-4-(3,4-dichlorophenyl)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butan-1-one
CID 44297724
1-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-phenylurea
CID 44536655
1-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-[(1R)-1-phenylethyl]urea
CID 44536656
1-[(3,4-dichlorophenyl)methyl]-3-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]urea
CID 44536658
1-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-phenylthiourea
CID 44536659

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-phenylprop-2-enamide (CID 44536652) is (E)-N-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-phenylprop-2-enamide is CS(=O)(=O)N1CC2(CCN(CCC(NC(=O)/C=C/c3ccccc3)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc21.
What is the InChIKey of (E)-N-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-phenylprop-2-enamide?
The InChIKey is CZLTVXNYOSUZAA-SDNWHVSQSA-N. The full InChI is InChI=1S/C31H33Cl2N3O3S/c1-40(38,39)36-22-31(25-9-5-6-10-29(25)36)16-19-35(20-17-31)18-15-28(24-12-13-26(32)27(33)21-24)34-30(37)14-11-23-7-3-2-4-8-23/h2-14,21,28H,15-20,22H2,1H3,(H,34,37)/b14-11+.
What are the key properties of (E)-N-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-phenylprop-2-enamide?
(E)-N-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-phenylprop-2-enamide has a molecular weight of 598.60 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 44536652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).