3-[1-[3-(4-cyclobutylpiperazin-1-yl)-4-methoxyphenyl]sulfonylpiperidin-4-yl]-5-methoxy-1H-indole

C29H38N4O4S — CID 163880260

IUPAC3-[1-[3-(4-cyclobutylpiperazin-1-yl)-4-methoxyphenyl]sulfonylpiperidin-4-yl]-5-methoxy-1H-indole
SMILESCOc1ccc2[nH]cc(C3CCN(S(=O)(=O)c4ccc(OC)c(N5CCN(C6CCC6)CC5)c4)CC3)c2c1
InChIInChI=1S/C29H38N4O4S/c1-36-23-6-8-27-25(18-23)26(20-30-27)21-10-12-33(13-11-21)38(34,35)24-7-9-29(37-2)28(19-24)32-16-14-31(15-17-32)22-4-3-5-22/h6-9,18-22,30H,3-5,10-17H2,1-2H3
InChIKeyPSOJOVQFXJQYOV-UHFFFAOYSA-N
MW538.71 g/mol
LogP4.43
Rot. Bonds7

About 3-[1-[3-(4-cyclobutylpiperazin-1-yl)-4-methoxyphenyl]sulfonylpiperidin-4-yl]-5-methoxy-1H-indole

3-[1-[3-(4-cyclobutylpiperazin-1-yl)-4-methoxyphenyl]sulfonylpiperidin-4-yl]-5-methoxy-1H-indole (PubChem CID 163880260) has the molecular formula C29H38N4O4S and a molecular weight of 538.71 g/mol. Its IUPAC name is 3-[1-[3-(4-cyclobutylpiperazin-1-yl)-4-methoxyphenyl]sulfonylpiperidin-4-yl]-5-methoxy-1H-indole.

Molecular Properties

Compound Name3-[1-[3-(4-cyclobutylpiperazin-1-yl)-4-methoxyphenyl]sulfonylpiperidin-4-yl]-5-methoxy-1H-indole
PubChem CID163880260
Molecular FormulaC29H38N4O4S
Molecular Weight538.71 g/mol
Exact Mass538.26
IUPAC Name3-[1-[3-(4-cyclobutylpiperazin-1-yl)-4-methoxyphenyl]sulfonylpiperidin-4-yl]-5-methoxy-1H-indole
SMILESCOc1ccc2[nH]cc(C3CCN(S(=O)(=O)c4ccc(OC)c(N5CCN(C6CCC6)CC5)c4)CC3)c2c1
InChIInChI=1S/C29H38N4O4S/c1-36-23-6-8-27-25(18-23)26(20-30-27)21-10-12-33(13-11-21)38(34,35)24-7-9-29(37-2)28(19-24)32-16-14-31(15-17-32)22-4-3-5-22/h6-9,18-22,30H,3-5,10-17H2,1-2H3
InChIKeyPSOJOVQFXJQYOV-UHFFFAOYSA-N
XLogP4.43
TPSA78.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.71
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[1-[3-(4-cyclobutylpiperazin-1-yl)-4-methoxyphenyl]sulfonylpiperidin-4-yl]-5-methoxy-1H-indole with MolForge

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Related Compounds

5-methoxy-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-1H-indole
CID 113087575
5-methoxy-3-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-1H-indole
CID 113087583
3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-1H-indole
CID 84563257
3-[1-[2-(difluoromethylsulfonyl)phenyl]piperidin-4-yl]-5-methoxy-1H-indole
CID 133298637
3-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5-fluoro-1H-indole
CID 113087436
3-(1-cyclohex-2-en-1-ylpiperidin-4-yl)-5-methoxy-1H-indole
CID 56574521
5-methoxy-3-(1-propan-2-ylpiperidin-4-yl)-1H-indole
CID 47538804
5-methoxy-3-[3-(4-phenylpiperazin-1-yl)cyclopentyl]-1H-indole
CID 25166033
1-[2-methoxy-5-(3-methylpiperidin-1-yl)sulfonylphenyl]-4-(3-methoxyphenyl)sulfonylpiperazine
CID 46088470
1-(benzenesulfonyl)-4-(2,5-dimethoxyphenyl)piperazine
CID 113077853
2-[4-[3-(5-methoxy-1H-indol-3-yl)cyclopentyl]piperazin-1-yl]benzonitrile
CID 25165845
cyclohexyl-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]methanone
CID 113087522

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(4-cyclobutylpiperazin-1-yl)-4-methoxyphenyl]sulfonylpiperidin-4-yl]-5-methoxy-1H-indole?
The IUPAC name of 3-[1-[3-(4-cyclobutylpiperazin-1-yl)-4-methoxyphenyl]sulfonylpiperidin-4-yl]-5-methoxy-1H-indole (CID 163880260) is 3-[1-[3-(4-cyclobutylpiperazin-1-yl)-4-methoxyphenyl]sulfonylpiperidin-4-yl]-5-methoxy-1H-indole.
What is the SMILES notation for 3-[1-[3-(4-cyclobutylpiperazin-1-yl)-4-methoxyphenyl]sulfonylpiperidin-4-yl]-5-methoxy-1H-indole?
The canonical SMILES for 3-[1-[3-(4-cyclobutylpiperazin-1-yl)-4-methoxyphenyl]sulfonylpiperidin-4-yl]-5-methoxy-1H-indole is COc1ccc2[nH]cc(C3CCN(S(=O)(=O)c4ccc(OC)c(N5CCN(C6CCC6)CC5)c4)CC3)c2c1.
What is the InChIKey of 3-[1-[3-(4-cyclobutylpiperazin-1-yl)-4-methoxyphenyl]sulfonylpiperidin-4-yl]-5-methoxy-1H-indole?
The InChIKey is PSOJOVQFXJQYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O4S/c1-36-23-6-8-27-25(18-23)26(20-30-27)21-10-12-33(13-11-21)38(34,35)24-7-9-29(37-2)28(19-24)32-16-14-31(15-17-32)22-4-3-5-22/h6-9,18-22,30H,3-5,10-17H2,1-2H3.
What are the key properties of 3-[1-[3-(4-cyclobutylpiperazin-1-yl)-4-methoxyphenyl]sulfonylpiperidin-4-yl]-5-methoxy-1H-indole?
3-[1-[3-(4-cyclobutylpiperazin-1-yl)-4-methoxyphenyl]sulfonylpiperidin-4-yl]-5-methoxy-1H-indole has a molecular weight of 538.71 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(4-cyclobutylpiperazin-1-yl)-4-methoxyphenyl]sulfonylpiperidin-4-yl]-5-methoxy-1H-indole is sourced from PubChem (CID 163880260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).