3-(benzenesulfonyl)-5-piperazin-1-yl-1H-indole;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]piperazine-1-carboxylate

C41H46N6O6S2 — CID 157060387

IUPAC3-(benzenesulfonyl)-5-piperazin-1-yl-1H-indole;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3[nH]cc(S(=O)(=O)c4ccccc4)c3c2)CC1.O=S(=O)(c1ccccc1)c1c[nH]c2ccc(N3CCNCC3)cc12
InChIInChI=1S/C23H27N3O4S.C18H19N3O2S/c1-23(2,3)30-22(27)26-13-11-25(12-14-26)17-9-10-20-19(15-17)21(16-24-20)31(28,29)18-7-5-4-6-8-18;22-24(23,15-4-2-1-3-5-15)18-13-20-17-7-6-14(12-16(17)18)21-10-8-19-9-11-21/h4-10,15-16,24H,11-14H2,1-3H3;1-7,12-13,19-20H,8-11H2
InChIKeyABGOLIIIRWVDJJ-UHFFFAOYSA-N
MW782.99 g/mol
LogP6.47
Rot. Bonds6

About 3-(benzenesulfonyl)-5-piperazin-1-yl-1H-indole;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]piperazine-1-carboxylate

3-(benzenesulfonyl)-5-piperazin-1-yl-1H-indole;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]piperazine-1-carboxylate (PubChem CID 157060387) has the molecular formula C41H46N6O6S2 and a molecular weight of 782.99 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-5-piperazin-1-yl-1H-indole;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name3-(benzenesulfonyl)-5-piperazin-1-yl-1H-indole;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]piperazine-1-carboxylate
PubChem CID157060387
Molecular FormulaC41H46N6O6S2
Molecular Weight782.99 g/mol
Exact Mass782.29
IUPAC Name3-(benzenesulfonyl)-5-piperazin-1-yl-1H-indole;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3[nH]cc(S(=O)(=O)c4ccccc4)c3c2)CC1.O=S(=O)(c1ccccc1)c1c[nH]c2ccc(N3CCNCC3)cc12
InChIInChI=1S/C23H27N3O4S.C18H19N3O2S/c1-23(2,3)30-22(27)26-13-11-25(12-14-26)17-9-10-20-19(15-17)21(16-24-20)31(28,29)18-7-5-4-6-8-18;22-24(23,15-4-2-1-3-5-15)18-13-20-17-7-6-14(12-16(17)18)21-10-8-19-9-11-21/h4-10,15-16,24H,11-14H2,1-3H3;1-7,12-13,19-20H,8-11H2
InChIKeyABGOLIIIRWVDJJ-UHFFFAOYSA-N
XLogP6.47
TPSA147.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.99
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_indol(1)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[5-[5-(2-fluorophenyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate
CID 123727895
tert-butyl N-[5-[5-(2,6-difluorophenyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate
CID 123797672
tert-butyl 4-[3-[(5-fluoro-1H-indol-3-yl)sulfonyl]phenyl]piperazine-1-carboxylate
CID 141739220
tert-butyl 6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-(6-ethyl-5-fluoro-1H-indol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;sulfane
CID 160656726
3-benzenesulfonyl-5-piperazin-1-yl-1H-indole
CID 9924104
4-(3-phenylsulfanyl-1H-indol-7-yl)piperazine-1-carboxylic acid tert-butyl ester
CID 60108779
tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-7-yl]-4-hydroxypiperazin-4-ium-1-carboxylate
CID 60108781
tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-7-yl]piperidine-1-carboxylate
CID 60108782
4-(3-Benzenesulfonyl-1H-indol-5-yl)-piperazine-1-carboxylic acid tert-butyl ester
CID 60108784
4-(3-Benzenesulfonyl-2-methyl-1H-indol-7-yl)-piperazine-1-carboxylic acid tert-butyl ester
CID 60108787
4-(3-phenylsulfanyl-1H-indol-5-yl)-piperazine-1-carboxylic acid tert-butyl ester
CID 60108790
4-(3-Benzenesulfonyl-1H-indol-7-yl)-piperazine-1-carboxylic acid tert-butyl ester
CID 60108791

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-5-piperazin-1-yl-1H-indole;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]piperazine-1-carboxylate?
The IUPAC name of 3-(benzenesulfonyl)-5-piperazin-1-yl-1H-indole;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]piperazine-1-carboxylate (CID 157060387) is 3-(benzenesulfonyl)-5-piperazin-1-yl-1H-indole;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for 3-(benzenesulfonyl)-5-piperazin-1-yl-1H-indole;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]piperazine-1-carboxylate?
The canonical SMILES for 3-(benzenesulfonyl)-5-piperazin-1-yl-1H-indole;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc3[nH]cc(S(=O)(=O)c4ccccc4)c3c2)CC1.O=S(=O)(c1ccccc1)c1c[nH]c2ccc(N3CCNCC3)cc12.
What is the InChIKey of 3-(benzenesulfonyl)-5-piperazin-1-yl-1H-indole;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]piperazine-1-carboxylate?
The InChIKey is ABGOLIIIRWVDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S.C18H19N3O2S/c1-23(2,3)30-22(27)26-13-11-25(12-14-26)17-9-10-20-19(15-17)21(16-24-20)31(28,29)18-7-5-4-6-8-18;22-24(23,15-4-2-1-3-5-15)18-13-20-17-7-6-14(12-16(17)18)21-10-8-19-9-11-21/h4-10,15-16,24H,11-14H2,1-3H3;1-7,12-13,19-20H,8-11H2.
What are the key properties of 3-(benzenesulfonyl)-5-piperazin-1-yl-1H-indole;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]piperazine-1-carboxylate?
3-(benzenesulfonyl)-5-piperazin-1-yl-1H-indole;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]piperazine-1-carboxylate has a molecular weight of 782.99 g/mol, XLogP of 6.47, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-5-piperazin-1-yl-1H-indole;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 157060387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).