formic acid;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-6-(4-methylpiperazin-1-yl)indole

C25H32N4O5S — CID 157386126

IUPACformic acid;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-6-(4-methylpiperazin-1-yl)indole
SMILESCOC1CCN(c2cccc(S(=O)(=O)n3ccc4ccc(N5CCN(C)CC5)cc43)c2)C1.O=CO
InChIInChI=1S/C24H30N4O3S.CH2O2/c1-25-12-14-26(15-13-25)21-7-6-19-8-11-28(24(19)17-21)32(29,30)23-5-3-4-20(16-23)27-10-9-22(18-27)31-2;2-1-3/h3-8,11,16-17,22H,9-10,12-15,18H2,1-2H3;1H,(H,2,3)
InChIKeyBLLISVXBNFKFIO-UHFFFAOYSA-N
MW500.62 g/mol
LogP2.56
Rot. Bonds5

About formic acid;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-6-(4-methylpiperazin-1-yl)indole

formic acid;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-6-(4-methylpiperazin-1-yl)indole (PubChem CID 157386126) has the molecular formula C25H32N4O5S and a molecular weight of 500.62 g/mol. Its IUPAC name is formic acid;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-6-(4-methylpiperazin-1-yl)indole.

Molecular Properties

Compound Nameformic acid;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-6-(4-methylpiperazin-1-yl)indole
PubChem CID157386126
Molecular FormulaC25H32N4O5S
Molecular Weight500.62 g/mol
Exact Mass500.21
IUPAC Nameformic acid;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-6-(4-methylpiperazin-1-yl)indole
SMILESCOC1CCN(c2cccc(S(=O)(=O)n3ccc4ccc(N5CCN(C)CC5)cc43)c2)C1.O=CO
InChIInChI=1S/C24H30N4O3S.CH2O2/c1-25-12-14-26(15-13-25)21-7-6-19-8-11-28(24(19)17-21)32(29,30)23-5-3-4-20(16-23)27-10-9-22(18-27)31-2;2-1-3/h3-8,11,16-17,22H,9-10,12-15,18H2,1-2H3;1H,(H,2,3)
InChIKeyBLLISVXBNFKFIO-UHFFFAOYSA-N
XLogP2.56
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-6-(4-methylpiperazin-1-yl)indole?
The IUPAC name of formic acid;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-6-(4-methylpiperazin-1-yl)indole (CID 157386126) is formic acid;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-6-(4-methylpiperazin-1-yl)indole.
What is the SMILES notation for formic acid;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-6-(4-methylpiperazin-1-yl)indole?
The canonical SMILES for formic acid;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-6-(4-methylpiperazin-1-yl)indole is COC1CCN(c2cccc(S(=O)(=O)n3ccc4ccc(N5CCN(C)CC5)cc43)c2)C1.O=CO.
What is the InChIKey of formic acid;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-6-(4-methylpiperazin-1-yl)indole?
The InChIKey is BLLISVXBNFKFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S.CH2O2/c1-25-12-14-26(15-13-25)21-7-6-19-8-11-28(24(19)17-21)32(29,30)23-5-3-4-20(16-23)27-10-9-22(18-27)31-2;2-1-3/h3-8,11,16-17,22H,9-10,12-15,18H2,1-2H3;1H,(H,2,3).
What are the key properties of formic acid;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-6-(4-methylpiperazin-1-yl)indole?
formic acid;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-6-(4-methylpiperazin-1-yl)indole has a molecular weight of 500.62 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-6-(4-methylpiperazin-1-yl)indole is sourced from PubChem (CID 157386126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).