2-(4-methylpiperazin-1-yl)ethyl 3-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]sulfanyloxy-2,2-dimethylpropanoate

C25H40N4O4S — CID 168931020

IUPAC2-(4-methylpiperazin-1-yl)ethyl 3-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]sulfanyloxy-2,2-dimethylpropanoate
SMILESCOc1ccc2c(CCN(C)C)cn(SOCC(C)(C)C(=O)OCCN3CCN(C)CC3)c2c1
InChIInChI=1S/C25H40N4O4S/c1-25(2,24(30)32-16-15-28-13-11-27(5)12-14-28)19-33-34-29-18-20(9-10-26(3)4)22-8-7-21(31-6)17-23(22)29/h7-8,17-18H,9-16,19H2,1-6H3
InChIKeyNIBBCDPAOWOXLB-UHFFFAOYSA-N
MW492.69 g/mol
LogP3.00
Rot. Bonds12

About 2-(4-methylpiperazin-1-yl)ethyl 3-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]sulfanyloxy-2,2-dimethylpropanoate

2-(4-methylpiperazin-1-yl)ethyl 3-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]sulfanyloxy-2,2-dimethylpropanoate (PubChem CID 168931020) has the molecular formula C25H40N4O4S and a molecular weight of 492.69 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)ethyl 3-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]sulfanyloxy-2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)ethyl 3-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]sulfanyloxy-2,2-dimethylpropanoate
PubChem CID168931020
Molecular FormulaC25H40N4O4S
Molecular Weight492.69 g/mol
Exact Mass492.28
IUPAC Name2-(4-methylpiperazin-1-yl)ethyl 3-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]sulfanyloxy-2,2-dimethylpropanoate
SMILESCOc1ccc2c(CCN(C)C)cn(SOCC(C)(C)C(=O)OCCN3CCN(C)CC3)c2c1
InChIInChI=1S/C25H40N4O4S/c1-25(2,24(30)32-16-15-28-13-11-27(5)12-14-28)19-33-34-29-18-20(9-10-26(3)4)22-8-7-21(31-6)17-23(22)29/h7-8,17-18H,9-16,19H2,1-6H3
InChIKeyNIBBCDPAOWOXLB-UHFFFAOYSA-N
XLogP3.00
TPSA59.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.69
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl 3-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]sulfanyloxy-2,2-dimethylpropanoate?
The IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl 3-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]sulfanyloxy-2,2-dimethylpropanoate (CID 168931020) is 2-(4-methylpiperazin-1-yl)ethyl 3-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]sulfanyloxy-2,2-dimethylpropanoate.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)ethyl 3-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]sulfanyloxy-2,2-dimethylpropanoate?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)ethyl 3-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]sulfanyloxy-2,2-dimethylpropanoate is COc1ccc2c(CCN(C)C)cn(SOCC(C)(C)C(=O)OCCN3CCN(C)CC3)c2c1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)ethyl 3-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]sulfanyloxy-2,2-dimethylpropanoate?
The InChIKey is NIBBCDPAOWOXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O4S/c1-25(2,24(30)32-16-15-28-13-11-27(5)12-14-28)19-33-34-29-18-20(9-10-26(3)4)22-8-7-21(31-6)17-23(22)29/h7-8,17-18H,9-16,19H2,1-6H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)ethyl 3-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]sulfanyloxy-2,2-dimethylpropanoate?
2-(4-methylpiperazin-1-yl)ethyl 3-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]sulfanyloxy-2,2-dimethylpropanoate has a molecular weight of 492.69 g/mol, XLogP of 3.00, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)ethyl 3-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]sulfanyloxy-2,2-dimethylpropanoate is sourced from PubChem (CID 168931020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).