tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;thiophene-2-sulfonyl chloride

C57H64ClN5O8S4 — CID 158936553

About tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;thiophene-2-sulfonyl chloride

tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;thiophene-2-sulfonyl chloride (PubChem CID 158936553) has the molecular formula C57H64ClN5O8S4 and a molecular weight of 1110.89 g/mol. Its IUPAC name is tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;thiophene-2-sulfonyl chloride.

Molecular Properties

• Compound Name: tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;thiophene-2-sulfonyl chloride
• PubChem CID: 158936553
• Molecular Formula: C57H64ClN5O8S4
• Molecular Weight: 1110.89 g/mol
• Exact Mass: 1109.33
• IUPAC Name: tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;thiophene-2-sulfonyl chloride
• SMILES: CC(C)(C)OC(=O)n1cc(CN2CCC(c3cccc(CS(=O)(=O)c4cccs4)c3)C2)c2ccccc21.CC(C)(C)OC(=O)n1cc(CN2CCC(c3cccc(N)c3)C2)c2ccccc21.O=S(=O)(Cl)c1cccs1
• InChI: InChI=1S/C29H32N2O4S2.C24H29N3O2.C4H3ClO2S2/c1-29(2,3)35-28(32)31-19-24(25-10-4-5-11-26(25)31)18-30-14-13-23(17-30)22-9-6-8-21(16-22)20-37(33,34)27-12-7-15-36-27;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;5-9(6,7)4-2-1-3-8-4/h4-12,15-16,19,23H,13-14,17-18,20H2,1-3H3;4-10,13,16,18H,11-12,14-15,25H2,1-3H3;1-3H
• InChIKey: JJSJEOWUHLGCEX-UHFFFAOYSA-N
• XLogP: 13.12
• TPSA: 163.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1110.89
LogP ≤ 5	13.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

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-(thiophen-2-ylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;thiophene-2-sulfonyl chloride?

The IUPAC name of tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;thiophene-2-sulfonyl chloride (CID 158936553) is tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;thiophene-2-sulfonyl 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-(thiophen-2-ylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;thiophene-2-sulfonyl chloride?

The canonical SMILES for tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;thiophene-2-sulfonyl chloride is CC(C)(C)OC(=O)n1cc(CN2CCC(c3cccc(CS(=O)(=O)c4cccs4)c3)C2)c2ccccc21.CC(C)(C)OC(=O)n1cc(CN2CCC(c3cccc(N)c3)C2)c2ccccc21.O=S(=O)(Cl)c1cccs1.

What is the InChIKey of tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;thiophene-2-sulfonyl chloride?

The InChIKey is JJSJEOWUHLGCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O4S2.C24H29N3O2.C4H3ClO2S2/c1-29(2,3)35-28(32)31-19-24(25-10-4-5-11-26(25)31)18-30-14-13-23(17-30)22-9-6-8-21(16-22)20-37(33,34)27-12-7-15-36-27;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;5-9(6,7)4-2-1-3-8-4/h4-12,15-16,19,23H,13-14,17-18,20H2,1-3H3;4-10,13,16,18H,11-12,14-15,25H2,1-3H3;1-3H.

What are the key properties of tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;thiophene-2-sulfonyl chloride?

tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;thiophene-2-sulfonyl chloride has a molecular weight of 1110.89 g/mol, XLogP of 13.12, 10 rotatable bonds, 1 hydrogen bond donors, and 15 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-(thiophen-2-ylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;thiophene-2-sulfonyl chloride is sourced from PubChem (CID 158936553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).