4-methoxy-3-(4-methyl-2-piperazin-1-ylphenyl)sulfanyl-1H-indole;7-methoxy-3-(4-methyl-2-piperazin-1-ylphenyl)sulfanyl-1H-indole

C40H46N6O2S2 — CID 157091462

IUPAC4-methoxy-3-(4-methyl-2-piperazin-1-ylphenyl)sulfanyl-1H-indole;7-methoxy-3-(4-methyl-2-piperazin-1-ylphenyl)sulfanyl-1H-indole
SMILESCOc1cccc2[nH]cc(Sc3ccc(C)cc3N3CCNCC3)c12.COc1cccc2c(Sc3ccc(C)cc3N3CCNCC3)c[nH]c12
InChIInChI=1S/2C20H23N3OS/c1-14-6-7-18(16(12-14)23-10-8-21-9-11-23)25-19-13-22-15-4-3-5-17(24-2)20(15)19;1-14-6-7-18(16(12-14)23-10-8-21-9-11-23)25-19-13-22-20-15(19)4-3-5-17(20)24-2/h2*3-7,12-13,21-22H,8-11H2,1-2H3
InChIKeyAESFNTUSMPVBGB-UHFFFAOYSA-N
MW706.98 g/mol
LogP8.09
Rot. Bonds8

About 4-methoxy-3-(4-methyl-2-piperazin-1-ylphenyl)sulfanyl-1H-indole;7-methoxy-3-(4-methyl-2-piperazin-1-ylphenyl)sulfanyl-1H-indole

4-methoxy-3-(4-methyl-2-piperazin-1-ylphenyl)sulfanyl-1H-indole;7-methoxy-3-(4-methyl-2-piperazin-1-ylphenyl)sulfanyl-1H-indole (PubChem CID 157091462) has the molecular formula C40H46N6O2S2 and a molecular weight of 706.98 g/mol. Its IUPAC name is 4-methoxy-3-(4-methyl-2-piperazin-1-ylphenyl)sulfanyl-1H-indole;7-methoxy-3-(4-methyl-2-piperazin-1-ylphenyl)sulfanyl-1H-indole.

Molecular Properties

Compound Name4-methoxy-3-(4-methyl-2-piperazin-1-ylphenyl)sulfanyl-1H-indole;7-methoxy-3-(4-methyl-2-piperazin-1-ylphenyl)sulfanyl-1H-indole
PubChem CID157091462
Molecular FormulaC40H46N6O2S2
Molecular Weight706.98 g/mol
Exact Mass706.31
IUPAC Name4-methoxy-3-(4-methyl-2-piperazin-1-ylphenyl)sulfanyl-1H-indole;7-methoxy-3-(4-methyl-2-piperazin-1-ylphenyl)sulfanyl-1H-indole
SMILESCOc1cccc2[nH]cc(Sc3ccc(C)cc3N3CCNCC3)c12.COc1cccc2c(Sc3ccc(C)cc3N3CCNCC3)c[nH]c12
InChIInChI=1S/2C20H23N3OS/c1-14-6-7-18(16(12-14)23-10-8-21-9-11-23)25-19-13-22-15-4-3-5-17(24-2)20(15)19;1-14-6-7-18(16(12-14)23-10-8-21-9-11-23)25-19-13-22-20-15(19)4-3-5-17(20)24-2/h2*3-7,12-13,21-22H,8-11H2,1-2H3
InChIKeyAESFNTUSMPVBGB-UHFFFAOYSA-N
XLogP8.09
TPSA80.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.98
LogP ≤ 58.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(4-methyl-2-piperazin-1-ylphenyl)sulfanyl-1H-indole;7-methoxy-3-(4-methyl-2-piperazin-1-ylphenyl)sulfanyl-1H-indole?
The IUPAC name of 4-methoxy-3-(4-methyl-2-piperazin-1-ylphenyl)sulfanyl-1H-indole;7-methoxy-3-(4-methyl-2-piperazin-1-ylphenyl)sulfanyl-1H-indole (CID 157091462) is 4-methoxy-3-(4-methyl-2-piperazin-1-ylphenyl)sulfanyl-1H-indole;7-methoxy-3-(4-methyl-2-piperazin-1-ylphenyl)sulfanyl-1H-indole.
What is the SMILES notation for 4-methoxy-3-(4-methyl-2-piperazin-1-ylphenyl)sulfanyl-1H-indole;7-methoxy-3-(4-methyl-2-piperazin-1-ylphenyl)sulfanyl-1H-indole?
The canonical SMILES for 4-methoxy-3-(4-methyl-2-piperazin-1-ylphenyl)sulfanyl-1H-indole;7-methoxy-3-(4-methyl-2-piperazin-1-ylphenyl)sulfanyl-1H-indole is COc1cccc2[nH]cc(Sc3ccc(C)cc3N3CCNCC3)c12.COc1cccc2c(Sc3ccc(C)cc3N3CCNCC3)c[nH]c12.
What is the InChIKey of 4-methoxy-3-(4-methyl-2-piperazin-1-ylphenyl)sulfanyl-1H-indole;7-methoxy-3-(4-methyl-2-piperazin-1-ylphenyl)sulfanyl-1H-indole?
The InChIKey is AESFNTUSMPVBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H23N3OS/c1-14-6-7-18(16(12-14)23-10-8-21-9-11-23)25-19-13-22-15-4-3-5-17(24-2)20(15)19;1-14-6-7-18(16(12-14)23-10-8-21-9-11-23)25-19-13-22-20-15(19)4-3-5-17(20)24-2/h2*3-7,12-13,21-22H,8-11H2,1-2H3.
What are the key properties of 4-methoxy-3-(4-methyl-2-piperazin-1-ylphenyl)sulfanyl-1H-indole;7-methoxy-3-(4-methyl-2-piperazin-1-ylphenyl)sulfanyl-1H-indole?
4-methoxy-3-(4-methyl-2-piperazin-1-ylphenyl)sulfanyl-1H-indole;7-methoxy-3-(4-methyl-2-piperazin-1-ylphenyl)sulfanyl-1H-indole has a molecular weight of 706.98 g/mol, XLogP of 8.09, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(4-methyl-2-piperazin-1-ylphenyl)sulfanyl-1H-indole;7-methoxy-3-(4-methyl-2-piperazin-1-ylphenyl)sulfanyl-1H-indole is sourced from PubChem (CID 157091462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).