3-(benzenesulfonyl)-7-piperazin-1-yl-1H-indole;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-7-yl]piperazine-1-carboxylate

C41H46N6O6S2 — CID 157204399

IUPAC3-(benzenesulfonyl)-7-piperazin-1-yl-1H-indole;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-7-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc3c(S(=O)(=O)c4ccccc4)c[nH]c23)CC1.O=S(=O)(c1ccccc1)c1c[nH]c2c(N3CCNCC3)cccc12
InChIInChI=1S/C23H27N3O4S.C18H19N3O2S/c1-23(2,3)30-22(27)26-14-12-25(13-15-26)19-11-7-10-18-20(16-24-21(18)19)31(28,29)17-8-5-4-6-9-17;22-24(23,14-5-2-1-3-6-14)17-13-20-18-15(17)7-4-8-16(18)21-11-9-19-10-12-21/h4-11,16,24H,12-15H2,1-3H3;1-8,13,19-20H,9-12H2
InChIKeyAREIFYNBPRKYEI-UHFFFAOYSA-N
MW782.99 g/mol
LogP6.47
Rot. Bonds6

About 3-(benzenesulfonyl)-7-piperazin-1-yl-1H-indole;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-7-yl]piperazine-1-carboxylate

3-(benzenesulfonyl)-7-piperazin-1-yl-1H-indole;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-7-yl]piperazine-1-carboxylate (PubChem CID 157204399) has the molecular formula C41H46N6O6S2 and a molecular weight of 782.99 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-7-piperazin-1-yl-1H-indole;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-7-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name3-(benzenesulfonyl)-7-piperazin-1-yl-1H-indole;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-7-yl]piperazine-1-carboxylate
PubChem CID157204399
Molecular FormulaC41H46N6O6S2
Molecular Weight782.99 g/mol
Exact Mass782.29
IUPAC Name3-(benzenesulfonyl)-7-piperazin-1-yl-1H-indole;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-7-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc3c(S(=O)(=O)c4ccccc4)c[nH]c23)CC1.O=S(=O)(c1ccccc1)c1c[nH]c2c(N3CCNCC3)cccc12
InChIInChI=1S/C23H27N3O4S.C18H19N3O2S/c1-23(2,3)30-22(27)26-14-12-25(13-15-26)19-11-7-10-18-20(16-24-21(18)19)31(28,29)17-8-5-4-6-9-17;22-24(23,14-5-2-1-3-6-14)17-13-20-18-15(17)7-4-8-16(18)21-11-9-19-10-12-21/h4-11,16,24H,12-15H2,1-3H3;1-8,13,19-20H,9-12H2
InChIKeyAREIFYNBPRKYEI-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

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Related Compounds

Ro4368554
CID 6918682
tert-butyl 2-(3-(4-fluorophenylsulfonyl)quinolin-8-yl)hexahydro-1H-pyrrolo[3,4-c]pyridine-5(6H)-carboxylate
CID 25196387
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
tert-butyl 4-[7-[3-[7-[(1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-1H-indol-3-yl]piperidine-1-carboxylate
CID 169632915
tert-butyl 4-[7-[3-[7-[(1-methylpiperidin-4-yl)amino]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-1H-indol-3-yl]piperidine-1-carboxylate
CID 175558263
1H-indole;1-methyl-7-piperazin-1-yl-3-[2-(trifluoromethyl)phenyl]sulfonylindole
CID 158424564
1H-Indole, 3-(phenylsulfonyl)-7-(1-piperazinyl)-
CID 10154393
7-piperazin-1-yl-3-pyridin-4-ylsulfonyl-1H-indole
CID 10291104
tert-butyl 2-[3-(benzenesulfonyl)quinolin-8-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 25196271

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-7-piperazin-1-yl-1H-indole;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-7-yl]piperazine-1-carboxylate?
The IUPAC name of 3-(benzenesulfonyl)-7-piperazin-1-yl-1H-indole;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-7-yl]piperazine-1-carboxylate (CID 157204399) is 3-(benzenesulfonyl)-7-piperazin-1-yl-1H-indole;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-7-yl]piperazine-1-carboxylate.
What is the SMILES notation for 3-(benzenesulfonyl)-7-piperazin-1-yl-1H-indole;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-7-yl]piperazine-1-carboxylate?
The canonical SMILES for 3-(benzenesulfonyl)-7-piperazin-1-yl-1H-indole;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-7-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc3c(S(=O)(=O)c4ccccc4)c[nH]c23)CC1.O=S(=O)(c1ccccc1)c1c[nH]c2c(N3CCNCC3)cccc12.
What is the InChIKey of 3-(benzenesulfonyl)-7-piperazin-1-yl-1H-indole;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-7-yl]piperazine-1-carboxylate?
The InChIKey is AREIFYNBPRKYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S.C18H19N3O2S/c1-23(2,3)30-22(27)26-14-12-25(13-15-26)19-11-7-10-18-20(16-24-21(18)19)31(28,29)17-8-5-4-6-9-17;22-24(23,14-5-2-1-3-6-14)17-13-20-18-15(17)7-4-8-16(18)21-11-9-19-10-12-21/h4-11,16,24H,12-15H2,1-3H3;1-8,13,19-20H,9-12H2.
What are the key properties of 3-(benzenesulfonyl)-7-piperazin-1-yl-1H-indole;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-7-yl]piperazine-1-carboxylate?
3-(benzenesulfonyl)-7-piperazin-1-yl-1H-indole;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-7-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)-7-piperazin-1-yl-1H-indole;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-7-yl]piperazine-1-carboxylate is sourced from PubChem (CID 157204399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).