9-(benzenesulfonyl)-2-chloro-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrido[2,3-b]indole;9-(benzenesulfonyl)-4-chloro-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrido[2,3-b]indole

C60H58Cl2N8O6S2 — CID 87525926

IUPAC9-(benzenesulfonyl)-2-chloro-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrido[2,3-b]indole;9-(benzenesulfonyl)-4-chloro-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrido[2,3-b]indole
SMILESCN1CCN(CCOc2ccc(-c3ccc4c(c3)c3c(Cl)ccnc3n4S(=O)(=O)c3ccccc3)cc2)CC1.CN1CCN(CCOc2ccc(-c3ccc4c(c3)c3ccc(Cl)nc3n4S(=O)(=O)c3ccccc3)cc2)CC1
InChIInChI=1S/2C30H29ClN4O3S/c1-33-15-17-34(18-16-33)19-20-38-24-10-7-22(8-11-24)23-9-13-28-27(21-23)26-12-14-29(31)32-30(26)35(28)39(36,37)25-5-3-2-4-6-25;1-33-15-17-34(18-16-33)19-20-38-24-10-7-22(8-11-24)23-9-12-28-26(21-23)29-27(31)13-14-32-30(29)35(28)39(36,37)25-5-3-2-4-6-25/h2*2-14,21H,15-20H2,1H3
InChIKeyHLBTXGUBCAESDR-UHFFFAOYSA-N
MW1122.21 g/mol
LogP10.75
Rot. Bonds14

About 9-(benzenesulfonyl)-2-chloro-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrido[2,3-b]indole;9-(benzenesulfonyl)-4-chloro-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrido[2,3-b]indole

9-(benzenesulfonyl)-2-chloro-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrido[2,3-b]indole;9-(benzenesulfonyl)-4-chloro-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrido[2,3-b]indole (PubChem CID 87525926) has the molecular formula C60H58Cl2N8O6S2 and a molecular weight of 1122.21 g/mol. Its IUPAC name is 9-(benzenesulfonyl)-2-chloro-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrido[2,3-b]indole;9-(benzenesulfonyl)-4-chloro-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrido[2,3-b]indole.

Molecular Properties

Compound Name9-(benzenesulfonyl)-2-chloro-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrido[2,3-b]indole;9-(benzenesulfonyl)-4-chloro-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrido[2,3-b]indole
PubChem CID87525926
Molecular FormulaC60H58Cl2N8O6S2
Molecular Weight1122.21 g/mol
Exact Mass1120.33
IUPAC Name9-(benzenesulfonyl)-2-chloro-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrido[2,3-b]indole;9-(benzenesulfonyl)-4-chloro-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrido[2,3-b]indole
SMILESCN1CCN(CCOc2ccc(-c3ccc4c(c3)c3c(Cl)ccnc3n4S(=O)(=O)c3ccccc3)cc2)CC1.CN1CCN(CCOc2ccc(-c3ccc4c(c3)c3ccc(Cl)nc3n4S(=O)(=O)c3ccccc3)cc2)CC1
InChIInChI=1S/2C30H29ClN4O3S/c1-33-15-17-34(18-16-33)19-20-38-24-10-7-22(8-11-24)23-9-13-28-27(21-23)26-12-14-29(31)32-30(26)35(28)39(36,37)25-5-3-2-4-6-25;1-33-15-17-34(18-16-33)19-20-38-24-10-7-22(8-11-24)23-9-12-28-26(21-23)29-27(31)13-14-32-30(29)35(28)39(36,37)25-5-3-2-4-6-25/h2*2-14,21H,15-20H2,1H3
InChIKeyHLBTXGUBCAESDR-UHFFFAOYSA-N
XLogP10.75
TPSA135.34 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001122.21
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 9-(benzenesulfonyl)-2-chloro-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrido[2,3-b]indole;9-(benzenesulfonyl)-4-chloro-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrido[2,3-b]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(benzenesulfonyl)-2-chloro-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrido[2,3-b]indole;9-(benzenesulfonyl)-4-chloro-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrido[2,3-b]indole?
The IUPAC name of 9-(benzenesulfonyl)-2-chloro-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrido[2,3-b]indole;9-(benzenesulfonyl)-4-chloro-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrido[2,3-b]indole (CID 87525926) is 9-(benzenesulfonyl)-2-chloro-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrido[2,3-b]indole;9-(benzenesulfonyl)-4-chloro-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrido[2,3-b]indole.
What is the SMILES notation for 9-(benzenesulfonyl)-2-chloro-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrido[2,3-b]indole;9-(benzenesulfonyl)-4-chloro-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrido[2,3-b]indole?
The canonical SMILES for 9-(benzenesulfonyl)-2-chloro-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrido[2,3-b]indole;9-(benzenesulfonyl)-4-chloro-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrido[2,3-b]indole is CN1CCN(CCOc2ccc(-c3ccc4c(c3)c3c(Cl)ccnc3n4S(=O)(=O)c3ccccc3)cc2)CC1.CN1CCN(CCOc2ccc(-c3ccc4c(c3)c3ccc(Cl)nc3n4S(=O)(=O)c3ccccc3)cc2)CC1.
What is the InChIKey of 9-(benzenesulfonyl)-2-chloro-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrido[2,3-b]indole;9-(benzenesulfonyl)-4-chloro-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrido[2,3-b]indole?
The InChIKey is HLBTXGUBCAESDR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H29ClN4O3S/c1-33-15-17-34(18-16-33)19-20-38-24-10-7-22(8-11-24)23-9-13-28-27(21-23)26-12-14-29(31)32-30(26)35(28)39(36,37)25-5-3-2-4-6-25;1-33-15-17-34(18-16-33)19-20-38-24-10-7-22(8-11-24)23-9-12-28-26(21-23)29-27(31)13-14-32-30(29)35(28)39(36,37)25-5-3-2-4-6-25/h2*2-14,21H,15-20H2,1H3.
What are the key properties of 9-(benzenesulfonyl)-2-chloro-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrido[2,3-b]indole;9-(benzenesulfonyl)-4-chloro-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrido[2,3-b]indole?
9-(benzenesulfonyl)-2-chloro-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrido[2,3-b]indole;9-(benzenesulfonyl)-4-chloro-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrido[2,3-b]indole has a molecular weight of 1122.21 g/mol, XLogP of 10.75, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(benzenesulfonyl)-2-chloro-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrido[2,3-b]indole;9-(benzenesulfonyl)-4-chloro-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrido[2,3-b]indole is sourced from PubChem (CID 87525926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).