4-chloro-2,5-dimethyl-N-[1-[3-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]indol-7-yl]benzenesulfonamide

C30H40ClN5O3S — CID 46896756

IUPAC4-chloro-2,5-dimethyl-N-[1-[3-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]indol-7-yl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2cccc3ccn(CCC(=O)N4CCN(CC5CCN(C)CC5)CC4)c23)c(C)cc1Cl
InChIInChI=1S/C30H40ClN5O3S/c1-22-20-28(23(2)19-26(22)31)40(38,39)32-27-6-4-5-25-9-13-36(30(25)27)14-10-29(37)35-17-15-34(16-18-35)21-24-7-11-33(3)12-8-24/h4-6,9,13,19-20,24,32H,7-8,10-12,14-18,21H2,1-3H3
InChIKeyIEGDPHUYNPTRII-UHFFFAOYSA-N
MW586.20 g/mol
LogP4.59
Rot. Bonds8

About 4-chloro-2,5-dimethyl-N-[1-[3-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]indol-7-yl]benzenesulfonamide

4-chloro-2,5-dimethyl-N-[1-[3-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]indol-7-yl]benzenesulfonamide (PubChem CID 46896756) has the molecular formula C30H40ClN5O3S and a molecular weight of 586.20 g/mol. Its IUPAC name is 4-chloro-2,5-dimethyl-N-[1-[3-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]indol-7-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-2,5-dimethyl-N-[1-[3-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]indol-7-yl]benzenesulfonamide
PubChem CID46896756
Molecular FormulaC30H40ClN5O3S
Molecular Weight586.20 g/mol
Exact Mass585.25
IUPAC Name4-chloro-2,5-dimethyl-N-[1-[3-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]indol-7-yl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2cccc3ccn(CCC(=O)N4CCN(CC5CCN(C)CC5)CC4)c23)c(C)cc1Cl
InChIInChI=1S/C30H40ClN5O3S/c1-22-20-28(23(2)19-26(22)31)40(38,39)32-27-6-4-5-25-9-13-36(30(25)27)14-10-29(37)35-17-15-34(16-18-35)21-24-7-11-33(3)12-8-24/h4-6,9,13,19-20,24,32H,7-8,10-12,14-18,21H2,1-3H3
InChIKeyIEGDPHUYNPTRII-UHFFFAOYSA-N
XLogP4.59
TPSA77.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.20
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,5-dimethyl-N-[1-[3-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]indol-7-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-2,5-dimethyl-N-[1-[3-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]indol-7-yl]benzenesulfonamide (CID 46896756) is 4-chloro-2,5-dimethyl-N-[1-[3-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]indol-7-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-2,5-dimethyl-N-[1-[3-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]indol-7-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-2,5-dimethyl-N-[1-[3-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]indol-7-yl]benzenesulfonamide is Cc1cc(S(=O)(=O)Nc2cccc3ccn(CCC(=O)N4CCN(CC5CCN(C)CC5)CC4)c23)c(C)cc1Cl.
What is the InChIKey of 4-chloro-2,5-dimethyl-N-[1-[3-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]indol-7-yl]benzenesulfonamide?
The InChIKey is IEGDPHUYNPTRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40ClN5O3S/c1-22-20-28(23(2)19-26(22)31)40(38,39)32-27-6-4-5-25-9-13-36(30(25)27)14-10-29(37)35-17-15-34(16-18-35)21-24-7-11-33(3)12-8-24/h4-6,9,13,19-20,24,32H,7-8,10-12,14-18,21H2,1-3H3.
What are the key properties of 4-chloro-2,5-dimethyl-N-[1-[3-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]indol-7-yl]benzenesulfonamide?
4-chloro-2,5-dimethyl-N-[1-[3-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]indol-7-yl]benzenesulfonamide has a molecular weight of 586.20 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,5-dimethyl-N-[1-[3-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]indol-7-yl]benzenesulfonamide is sourced from PubChem (CID 46896756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).