1-(benzenesulfonyl)-2-methyl-4-(piperazin-1-ylmethyl)indole;tert-butyl 4-[[1-(benzenesulfonyl)-2-methylindol-4-yl]methyl]piperazine-1-carboxylate;hydrochloride

C45H55ClN6O6S2 — CID 158274772

IUPAC1-(benzenesulfonyl)-2-methyl-4-(piperazin-1-ylmethyl)indole;tert-butyl 4-[[1-(benzenesulfonyl)-2-methylindol-4-yl]methyl]piperazine-1-carboxylate;hydrochloride
SMILESCc1cc2c(CN3CCN(C(=O)OC(C)(C)C)CC3)cccc2n1S(=O)(=O)c1ccccc1.Cc1cc2c(CN3CCNCC3)cccc2n1S(=O)(=O)c1ccccc1.Cl
InChIInChI=1S/C25H31N3O4S.C20H23N3O2S.ClH/c1-19-17-22-20(18-26-13-15-27(16-14-26)24(29)32-25(2,3)4)9-8-12-23(22)28(19)33(30,31)21-10-6-5-7-11-21;1-16-14-19-17(15-22-12-10-21-11-13-22)6-5-9-20(19)23(16)26(24,25)18-7-3-2-4-8-18;/h5-12,17H,13-16,18H2,1-4H3;2-9,14,21H,10-13,15H2,1H3;1H
InChIKeyGJLYLONERRKCGO-UHFFFAOYSA-N
MW875.56 g/mol
LogP7.25
Rot. Bonds8

About 1-(benzenesulfonyl)-2-methyl-4-(piperazin-1-ylmethyl)indole;tert-butyl 4-[[1-(benzenesulfonyl)-2-methylindol-4-yl]methyl]piperazine-1-carboxylate;hydrochloride

1-(benzenesulfonyl)-2-methyl-4-(piperazin-1-ylmethyl)indole;tert-butyl 4-[[1-(benzenesulfonyl)-2-methylindol-4-yl]methyl]piperazine-1-carboxylate;hydrochloride (PubChem CID 158274772) has the molecular formula C45H55ClN6O6S2 and a molecular weight of 875.56 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-methyl-4-(piperazin-1-ylmethyl)indole;tert-butyl 4-[[1-(benzenesulfonyl)-2-methylindol-4-yl]methyl]piperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-methyl-4-(piperazin-1-ylmethyl)indole;tert-butyl 4-[[1-(benzenesulfonyl)-2-methylindol-4-yl]methyl]piperazine-1-carboxylate;hydrochloride
PubChem CID158274772
Molecular FormulaC45H55ClN6O6S2
Molecular Weight875.56 g/mol
Exact Mass874.33
IUPAC Name1-(benzenesulfonyl)-2-methyl-4-(piperazin-1-ylmethyl)indole;tert-butyl 4-[[1-(benzenesulfonyl)-2-methylindol-4-yl]methyl]piperazine-1-carboxylate;hydrochloride
SMILESCc1cc2c(CN3CCN(C(=O)OC(C)(C)C)CC3)cccc2n1S(=O)(=O)c1ccccc1.Cc1cc2c(CN3CCNCC3)cccc2n1S(=O)(=O)c1ccccc1.Cl
InChIInChI=1S/C25H31N3O4S.C20H23N3O2S.ClH/c1-19-17-22-20(18-26-13-15-27(16-14-26)24(29)32-25(2,3)4)9-8-12-23(22)28(19)33(30,31)21-10-6-5-7-11-21;1-16-14-19-17(15-22-12-10-21-11-13-22)6-5-9-20(19)23(16)26(24,25)18-7-3-2-4-8-18;/h5-12,17H,13-16,18H2,1-4H3;2-9,14,21H,10-13,15H2,1H3;1H
InChIKeyGJLYLONERRKCGO-UHFFFAOYSA-N
XLogP7.25
TPSA126.19 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.56
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-(benzenesulfonyl)-2-methyl-4-(piperazin-1-ylmethyl)indole;tert-butyl 4-[[1-(benzenesulfonyl)-2-methylindol-4-yl]methyl]piperazine-1-carboxylate;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

1-(Benzenesulfonyl)-4-(1,4-dimethylpiperazin-2-yl)indole;1-(benzenesulfonyl)-4-piperazin-2-ylindole;2,2,2-trifluoroacetic acid
CID 160018659
1-(Benzenesulfonyl)indole;1-(benzenesulfonyl)-4-(piperazin-1-ylmethyl)indole;2,2,2-trifluoroacetic acid
CID 161380563
tert-butyl (3S)-3-[[6-[1-(benzenesulfonyl)-6-pyridin-4-ylindol-3-yl]-1-(trifluoromethyl)-2H-pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 170547773
1-O-tert-butyl 2-O-methyl 4-[[1-(benzenesulfonyl)indol-4-yl]methyl]piperazine-1,2-dicarboxylate;methyl 4-[[1-(benzenesulfonyl)indol-4-yl]methyl]piperazine-2-carboxylate;bis(2,2,2-trifluoroacetic acid)
CID 173119408
Tert-butyl 4-[[1-(benzenesulfonyl)-4-ethylindol-3-yl]sulfonylamino]piperidine-1-carboxylate
CID 24946650
Tert-butyl 4-[[1-(benzenesulfonyl)indol-4-yl]methyl]piperazine-1-carboxylate
CID 59513526
tert-butyl 4-allyl-4-((1-tosyl-1H-indol-4-yl)methylamino)piperidine-1-carboxylate
CID 67252109
1,1-Dimethylethyl 2-[[1-[(4-methylphenyl)sulfonyl]-1H-indol-2-yl]methyl]-4-(phenylmethyl)-1-piperazinecarboxylate
CID 69663533
Tert-butyl 6-(2-aminoethyl)-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate;tert-butyl 6-[2-(benzenesulfonamido)ethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
CID 69977258
tert-Butyl 4-{[2-methyl-1-(phenylsulfonyl)-1H-indol-4-yl]methyl}piperazine-1-carboxylate
CID 86618244
1-(Benzenesulfonyl)-2-phenyl-4-piperazin-1-ylindole;tert-butyl 4-[1-(benzenesulfonyl)-2-phenylindol-4-yl]piperazine-1-carboxylate;hydrochloride
CID 88089745
1-[9-(benzenesulfonyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-(1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl)propan-1-one
CID 123612305

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-methyl-4-(piperazin-1-ylmethyl)indole;tert-butyl 4-[[1-(benzenesulfonyl)-2-methylindol-4-yl]methyl]piperazine-1-carboxylate;hydrochloride?
The IUPAC name of 1-(benzenesulfonyl)-2-methyl-4-(piperazin-1-ylmethyl)indole;tert-butyl 4-[[1-(benzenesulfonyl)-2-methylindol-4-yl]methyl]piperazine-1-carboxylate;hydrochloride (CID 158274772) is 1-(benzenesulfonyl)-2-methyl-4-(piperazin-1-ylmethyl)indole;tert-butyl 4-[[1-(benzenesulfonyl)-2-methylindol-4-yl]methyl]piperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for 1-(benzenesulfonyl)-2-methyl-4-(piperazin-1-ylmethyl)indole;tert-butyl 4-[[1-(benzenesulfonyl)-2-methylindol-4-yl]methyl]piperazine-1-carboxylate;hydrochloride?
The canonical SMILES for 1-(benzenesulfonyl)-2-methyl-4-(piperazin-1-ylmethyl)indole;tert-butyl 4-[[1-(benzenesulfonyl)-2-methylindol-4-yl]methyl]piperazine-1-carboxylate;hydrochloride is Cc1cc2c(CN3CCN(C(=O)OC(C)(C)C)CC3)cccc2n1S(=O)(=O)c1ccccc1.Cc1cc2c(CN3CCNCC3)cccc2n1S(=O)(=O)c1ccccc1.Cl.
What is the InChIKey of 1-(benzenesulfonyl)-2-methyl-4-(piperazin-1-ylmethyl)indole;tert-butyl 4-[[1-(benzenesulfonyl)-2-methylindol-4-yl]methyl]piperazine-1-carboxylate;hydrochloride?
The InChIKey is GJLYLONERRKCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S.C20H23N3O2S.ClH/c1-19-17-22-20(18-26-13-15-27(16-14-26)24(29)32-25(2,3)4)9-8-12-23(22)28(19)33(30,31)21-10-6-5-7-11-21;1-16-14-19-17(15-22-12-10-21-11-13-22)6-5-9-20(19)23(16)26(24,25)18-7-3-2-4-8-18;/h5-12,17H,13-16,18H2,1-4H3;2-9,14,21H,10-13,15H2,1H3;1H.
What are the key properties of 1-(benzenesulfonyl)-2-methyl-4-(piperazin-1-ylmethyl)indole;tert-butyl 4-[[1-(benzenesulfonyl)-2-methylindol-4-yl]methyl]piperazine-1-carboxylate;hydrochloride?
1-(benzenesulfonyl)-2-methyl-4-(piperazin-1-ylmethyl)indole;tert-butyl 4-[[1-(benzenesulfonyl)-2-methylindol-4-yl]methyl]piperazine-1-carboxylate;hydrochloride has a molecular weight of 875.56 g/mol, XLogP of 7.25, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-methyl-4-(piperazin-1-ylmethyl)indole;tert-butyl 4-[[1-(benzenesulfonyl)-2-methylindol-4-yl]methyl]piperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 158274772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).