ethane;2-methoxy-3-[5-[(4-sulfanylpiperazin-1-yl)methyl]-1H-indol-2-yl]quinoline

C25H30N4OS — CID 142981824

IUPACethane;2-methoxy-3-[5-[(4-sulfanylpiperazin-1-yl)methyl]-1H-indol-2-yl]quinoline
SMILESCC.COc1nc2ccccc2cc1-c1cc2cc(CN3CCN(S)CC3)ccc2[nH]1
InChIInChI=1S/C23H24N4OS.C2H6/c1-28-23-19(13-17-4-2-3-5-20(17)25-23)22-14-18-12-16(6-7-21(18)24-22)15-26-8-10-27(29)11-9-26;1-2/h2-7,12-14,24,29H,8-11,15H2,1H3;1-2H3
InChIKeyOJTLSFKEQPRLQW-UHFFFAOYSA-N
MW434.61 g/mol
LogP5.38
Rot. Bonds4

About ethane;2-methoxy-3-[5-[(4-sulfanylpiperazin-1-yl)methyl]-1H-indol-2-yl]quinoline

ethane;2-methoxy-3-[5-[(4-sulfanylpiperazin-1-yl)methyl]-1H-indol-2-yl]quinoline (PubChem CID 142981824) has the molecular formula C25H30N4OS and a molecular weight of 434.61 g/mol. Its IUPAC name is ethane;2-methoxy-3-[5-[(4-sulfanylpiperazin-1-yl)methyl]-1H-indol-2-yl]quinoline.

Molecular Properties

Compound Nameethane;2-methoxy-3-[5-[(4-sulfanylpiperazin-1-yl)methyl]-1H-indol-2-yl]quinoline
PubChem CID142981824
Molecular FormulaC25H30N4OS
Molecular Weight434.61 g/mol
Exact Mass434.21
IUPAC Nameethane;2-methoxy-3-[5-[(4-sulfanylpiperazin-1-yl)methyl]-1H-indol-2-yl]quinoline
SMILESCC.COc1nc2ccccc2cc1-c1cc2cc(CN3CCN(S)CC3)ccc2[nH]1
InChIInChI=1S/C23H24N4OS.C2H6/c1-28-23-19(13-17-4-2-3-5-20(17)25-23)22-14-18-12-16(6-7-21(18)24-22)15-26-8-10-27(29)11-9-26;1-2/h2-7,12-14,24,29H,8-11,15H2,1H3;1-2H3
InChIKeyOJTLSFKEQPRLQW-UHFFFAOYSA-N
XLogP5.38
TPSA44.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.61
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]quinoline;1-methylsulfonylpiperazine
CID 91400666
3-(1H-indol-2-yl)-2-methoxyquinoline
CID 86101824
2-methoxy-3-[(E)-2-[2-nitro-5-[(4-sulfanylpiperazin-1-yl)methyl]phenyl]ethenyl]quinoline
CID 142981829
3-[5-(azetidin-1-ylmethyl)-1H-indol-2-yl]-1H-quinolin-2-one
CID 10131514
3-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-methoxyquinoline
CID 56906629
N-[[1-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]methyl]piperidin-4-yl]methyl]methanesulfonamide
CID 10226748
3-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-1H-indol-2-yl]-1H-quinolin-2-one
CID 22668224
3-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-1H-quinolin-2-one;methanesulfonic acid
CID 10164597
methanesulfonic acid;3-[5-[(4-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-1H-indol-2-yl]-1H-quinolin-2-one
CID 10163766
ethyl 3-[4-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]methyl]piperazin-1-yl]propanoate
CID 20696666
2-methyl-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-imidazo[4,5-b]pyridine
CID 59640170
2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-3-methylquinoline
CID 56722322

Frequently Asked Questions

What is the IUPAC name of ethane;2-methoxy-3-[5-[(4-sulfanylpiperazin-1-yl)methyl]-1H-indol-2-yl]quinoline?
The IUPAC name of ethane;2-methoxy-3-[5-[(4-sulfanylpiperazin-1-yl)methyl]-1H-indol-2-yl]quinoline (CID 142981824) is ethane;2-methoxy-3-[5-[(4-sulfanylpiperazin-1-yl)methyl]-1H-indol-2-yl]quinoline.
What is the SMILES notation for ethane;2-methoxy-3-[5-[(4-sulfanylpiperazin-1-yl)methyl]-1H-indol-2-yl]quinoline?
The canonical SMILES for ethane;2-methoxy-3-[5-[(4-sulfanylpiperazin-1-yl)methyl]-1H-indol-2-yl]quinoline is CC.COc1nc2ccccc2cc1-c1cc2cc(CN3CCN(S)CC3)ccc2[nH]1.
What is the InChIKey of ethane;2-methoxy-3-[5-[(4-sulfanylpiperazin-1-yl)methyl]-1H-indol-2-yl]quinoline?
The InChIKey is OJTLSFKEQPRLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4OS.C2H6/c1-28-23-19(13-17-4-2-3-5-20(17)25-23)22-14-18-12-16(6-7-21(18)24-22)15-26-8-10-27(29)11-9-26;1-2/h2-7,12-14,24,29H,8-11,15H2,1H3;1-2H3.
What are the key properties of ethane;2-methoxy-3-[5-[(4-sulfanylpiperazin-1-yl)methyl]-1H-indol-2-yl]quinoline?
ethane;2-methoxy-3-[5-[(4-sulfanylpiperazin-1-yl)methyl]-1H-indol-2-yl]quinoline has a molecular weight of 434.61 g/mol, XLogP of 5.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methoxy-3-[5-[(4-sulfanylpiperazin-1-yl)methyl]-1H-indol-2-yl]quinoline is sourced from PubChem (CID 142981824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).