tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(ethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;ethanesulfonyl chloride

C53H68ClN5O8S2 — CID 160600483

IUPACtert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(ethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;ethanesulfonyl chloride
SMILESCC(C)(C)OC(=O)n1cc(CN2CCC(c3cccc(N)c3)C2)c2ccccc21.CCS(=O)(=O)Cc1cccc(C2CCN(Cc3cn(C(=O)OC(C)(C)C)c4ccccc34)C2)c1.CCS(=O)(=O)Cl
InChIInChI=1S/C27H34N2O4S.C24H29N3O2.C2H5ClO2S/c1-5-34(31,32)19-20-9-8-10-21(15-20)22-13-14-28(16-22)17-23-18-29(26(30)33-27(2,3)4)25-12-7-6-11-24(23)25;1-24(2,3)29-23(28)27-16-19(21-9-4-5-10-22(21)27)15-26-12-11-18(14-26)17-7-6-8-20(25)13-17;1-2-6(3,4)5/h6-12,15,18,22H,5,13-14,16-17,19H2,1-4H3;4-10,13,16,18H,11-12,14-15,25H2,1-3H3;2H2,1H3
InChIKeyREEXVJUORBCRJS-UHFFFAOYSA-N
MW1002.74 g/mol
LogP10.92
Rot. Bonds10

About tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(ethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;ethanesulfonyl chloride

tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(ethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;ethanesulfonyl chloride (PubChem CID 160600483) has the molecular formula C53H68ClN5O8S2 and a molecular weight of 1002.74 g/mol. Its IUPAC name is tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(ethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;ethanesulfonyl chloride.

Molecular Properties

Compound Nametert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(ethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;ethanesulfonyl chloride
PubChem CID160600483
Molecular FormulaC53H68ClN5O8S2
Molecular Weight1002.74 g/mol
Exact Mass1001.42
IUPAC Nametert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(ethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;ethanesulfonyl chloride
SMILESCC(C)(C)OC(=O)n1cc(CN2CCC(c3cccc(N)c3)C2)c2ccccc21.CCS(=O)(=O)Cc1cccc(C2CCN(Cc3cn(C(=O)OC(C)(C)C)c4ccccc34)C2)c1.CCS(=O)(=O)Cl
InChIInChI=1S/C27H34N2O4S.C24H29N3O2.C2H5ClO2S/c1-5-34(31,32)19-20-9-8-10-21(15-20)22-13-14-28(16-22)17-23-18-29(26(30)33-27(2,3)4)25-12-7-6-11-24(23)25;1-24(2,3)29-23(28)27-16-19(21-9-4-5-10-22(21)27)15-26-12-11-18(14-26)17-7-6-8-20(25)13-17;1-2-6(3,4)5/h6-12,15,18,22H,5,13-14,16-17,19H2,1-4H3;4-10,13,16,18H,11-12,14-15,25H2,1-3H3;2H2,1H3
InChIKeyREEXVJUORBCRJS-UHFFFAOYSA-N
XLogP10.92
TPSA163.24 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001002.74
LogP ≤ 510.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(ethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;ethanesulfonyl chloride?
The IUPAC name of tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(ethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;ethanesulfonyl chloride (CID 160600483) is tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(ethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;ethanesulfonyl chloride.
What is the SMILES notation for tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(ethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;ethanesulfonyl chloride?
The canonical SMILES for tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(ethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;ethanesulfonyl chloride is CC(C)(C)OC(=O)n1cc(CN2CCC(c3cccc(N)c3)C2)c2ccccc21.CCS(=O)(=O)Cc1cccc(C2CCN(Cc3cn(C(=O)OC(C)(C)C)c4ccccc34)C2)c1.CCS(=O)(=O)Cl.
What is the InChIKey of tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(ethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;ethanesulfonyl chloride?
The InChIKey is REEXVJUORBCRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4S.C24H29N3O2.C2H5ClO2S/c1-5-34(31,32)19-20-9-8-10-21(15-20)22-13-14-28(16-22)17-23-18-29(26(30)33-27(2,3)4)25-12-7-6-11-24(23)25;1-24(2,3)29-23(28)27-16-19(21-9-4-5-10-22(21)27)15-26-12-11-18(14-26)17-7-6-8-20(25)13-17;1-2-6(3,4)5/h6-12,15,18,22H,5,13-14,16-17,19H2,1-4H3;4-10,13,16,18H,11-12,14-15,25H2,1-3H3;2H2,1H3.
What are the key properties of tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(ethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;ethanesulfonyl chloride?
tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(ethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;ethanesulfonyl chloride has a molecular weight of 1002.74 g/mol, XLogP of 10.92, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(ethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;ethanesulfonyl chloride is sourced from PubChem (CID 160600483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).