1-(benzenesulfonyl)-4-(pyrrolidin-1-ylmethyl)indol-6-ol;[1-(benzenesulfonyl)-4-(pyrrolidin-1-ylmethyl)indol-6-yl] N,N-dimethylcarbamate;2,2,2-trifluoroacetic acid

C43H46F3N5O9S2 — CID 68878500

IUPAC1-(benzenesulfonyl)-4-(pyrrolidin-1-ylmethyl)indol-6-ol;[1-(benzenesulfonyl)-4-(pyrrolidin-1-ylmethyl)indol-6-yl] N,N-dimethylcarbamate;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)Oc1cc(CN2CCCC2)c2ccn(S(=O)(=O)c3ccccc3)c2c1.O=C(O)C(F)(F)F.O=S(=O)(c1ccccc1)n1ccc2c(CN3CCCC3)cc(O)cc21
InChIInChI=1S/C22H25N3O4S.C19H20N2O3S.C2HF3O2/c1-23(2)22(26)29-18-14-17(16-24-11-6-7-12-24)20-10-13-25(21(20)15-18)30(27,28)19-8-4-3-5-9-19;22-16-12-15(14-20-9-4-5-10-20)18-8-11-21(19(18)13-16)25(23,24)17-6-2-1-3-7-17;3-2(4,5)1(6)7/h3-5,8-10,13-15H,6-7,11-12,16H2,1-2H3;1-3,6-8,11-13,22H,4-5,9-10,14H2;(H,6,7)
InChIKeyDOCNTAAPQLUHLH-UHFFFAOYSA-N
MW898.00 g/mol
LogP7.35
Rot. Bonds9

About 1-(benzenesulfonyl)-4-(pyrrolidin-1-ylmethyl)indol-6-ol;[1-(benzenesulfonyl)-4-(pyrrolidin-1-ylmethyl)indol-6-yl] N,N-dimethylcarbamate;2,2,2-trifluoroacetic acid

1-(benzenesulfonyl)-4-(pyrrolidin-1-ylmethyl)indol-6-ol;[1-(benzenesulfonyl)-4-(pyrrolidin-1-ylmethyl)indol-6-yl] N,N-dimethylcarbamate;2,2,2-trifluoroacetic acid (PubChem CID 68878500) has the molecular formula C43H46F3N5O9S2 and a molecular weight of 898.00 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-(pyrrolidin-1-ylmethyl)indol-6-ol;[1-(benzenesulfonyl)-4-(pyrrolidin-1-ylmethyl)indol-6-yl] N,N-dimethylcarbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-(pyrrolidin-1-ylmethyl)indol-6-ol;[1-(benzenesulfonyl)-4-(pyrrolidin-1-ylmethyl)indol-6-yl] N,N-dimethylcarbamate;2,2,2-trifluoroacetic acid
PubChem CID68878500
Molecular FormulaC43H46F3N5O9S2
Molecular Weight898.00 g/mol
Exact Mass897.27
IUPAC Name1-(benzenesulfonyl)-4-(pyrrolidin-1-ylmethyl)indol-6-ol;[1-(benzenesulfonyl)-4-(pyrrolidin-1-ylmethyl)indol-6-yl] N,N-dimethylcarbamate;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)Oc1cc(CN2CCCC2)c2ccn(S(=O)(=O)c3ccccc3)c2c1.O=C(O)C(F)(F)F.O=S(=O)(c1ccccc1)n1ccc2c(CN3CCCC3)cc(O)cc21
InChIInChI=1S/C22H25N3O4S.C19H20N2O3S.C2HF3O2/c1-23(2)22(26)29-18-14-17(16-24-11-6-7-12-24)20-10-13-25(21(20)15-18)30(27,28)19-8-4-3-5-9-19;22-16-12-15(14-20-9-4-5-10-20)18-8-11-21(19(18)13-16)25(23,24)17-6-2-1-3-7-17;3-2(4,5)1(6)7/h3-5,8-10,13-15H,6-7,11-12,16H2,1-2H3;1-3,6-8,11-13,22H,4-5,9-10,14H2;(H,6,7)
InChIKeyDOCNTAAPQLUHLH-UHFFFAOYSA-N
XLogP7.35
TPSA171.69 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500898.00
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-(benzenesulfonyl)-4-(pyrrolidin-1-ylmethyl)indol-6-ol;[1-(benzenesulfonyl)-4-(pyrrolidin-1-ylmethyl)indol-6-yl] N,N-dimethylcarbamate;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-(pyrrolidin-1-ylmethyl)indol-6-ol;[1-(benzenesulfonyl)-4-(pyrrolidin-1-ylmethyl)indol-6-yl] N,N-dimethylcarbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(benzenesulfonyl)-4-(pyrrolidin-1-ylmethyl)indol-6-ol;[1-(benzenesulfonyl)-4-(pyrrolidin-1-ylmethyl)indol-6-yl] N,N-dimethylcarbamate;2,2,2-trifluoroacetic acid (CID 68878500) is 1-(benzenesulfonyl)-4-(pyrrolidin-1-ylmethyl)indol-6-ol;[1-(benzenesulfonyl)-4-(pyrrolidin-1-ylmethyl)indol-6-yl] N,N-dimethylcarbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(benzenesulfonyl)-4-(pyrrolidin-1-ylmethyl)indol-6-ol;[1-(benzenesulfonyl)-4-(pyrrolidin-1-ylmethyl)indol-6-yl] N,N-dimethylcarbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(benzenesulfonyl)-4-(pyrrolidin-1-ylmethyl)indol-6-ol;[1-(benzenesulfonyl)-4-(pyrrolidin-1-ylmethyl)indol-6-yl] N,N-dimethylcarbamate;2,2,2-trifluoroacetic acid is CN(C)C(=O)Oc1cc(CN2CCCC2)c2ccn(S(=O)(=O)c3ccccc3)c2c1.O=C(O)C(F)(F)F.O=S(=O)(c1ccccc1)n1ccc2c(CN3CCCC3)cc(O)cc21.
What is the InChIKey of 1-(benzenesulfonyl)-4-(pyrrolidin-1-ylmethyl)indol-6-ol;[1-(benzenesulfonyl)-4-(pyrrolidin-1-ylmethyl)indol-6-yl] N,N-dimethylcarbamate;2,2,2-trifluoroacetic acid?
The InChIKey is DOCNTAAPQLUHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S.C19H20N2O3S.C2HF3O2/c1-23(2)22(26)29-18-14-17(16-24-11-6-7-12-24)20-10-13-25(21(20)15-18)30(27,28)19-8-4-3-5-9-19;22-16-12-15(14-20-9-4-5-10-20)18-8-11-21(19(18)13-16)25(23,24)17-6-2-1-3-7-17;3-2(4,5)1(6)7/h3-5,8-10,13-15H,6-7,11-12,16H2,1-2H3;1-3,6-8,11-13,22H,4-5,9-10,14H2;(H,6,7).
What are the key properties of 1-(benzenesulfonyl)-4-(pyrrolidin-1-ylmethyl)indol-6-ol;[1-(benzenesulfonyl)-4-(pyrrolidin-1-ylmethyl)indol-6-yl] N,N-dimethylcarbamate;2,2,2-trifluoroacetic acid?
1-(benzenesulfonyl)-4-(pyrrolidin-1-ylmethyl)indol-6-ol;[1-(benzenesulfonyl)-4-(pyrrolidin-1-ylmethyl)indol-6-yl] N,N-dimethylcarbamate;2,2,2-trifluoroacetic acid has a molecular weight of 898.00 g/mol, XLogP of 7.35, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-(pyrrolidin-1-ylmethyl)indol-6-ol;[1-(benzenesulfonyl)-4-(pyrrolidin-1-ylmethyl)indol-6-yl] N,N-dimethylcarbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68878500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).