1-(benzenesulfonyl)-4-[4-[3-(2-propan-2-yloxyphenoxy)propyl]piperazin-1-yl]indole

C30H35N3O4S — CID 71502633

IUPAC1-(benzenesulfonyl)-4-[4-[3-(2-propan-2-yloxyphenoxy)propyl]piperazin-1-yl]indole
SMILESCC(C)Oc1ccccc1OCCCN1CCN(c2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C30H35N3O4S/c1-24(2)37-30-15-7-6-14-29(30)36-23-9-17-31-19-21-32(22-20-31)27-12-8-13-28-26(27)16-18-33(28)38(34,35)25-10-4-3-5-11-25/h3-8,10-16,18,24H,9,17,19-23H2,1-2H3
InChIKeyKSMMWWDYFYFBQD-UHFFFAOYSA-N
MW533.69 g/mol
LogP5.26
Rot. Bonds10

About 1-(benzenesulfonyl)-4-[4-[3-(2-propan-2-yloxyphenoxy)propyl]piperazin-1-yl]indole

1-(benzenesulfonyl)-4-[4-[3-(2-propan-2-yloxyphenoxy)propyl]piperazin-1-yl]indole (PubChem CID 71502633) has the molecular formula C30H35N3O4S and a molecular weight of 533.69 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-[4-[3-(2-propan-2-yloxyphenoxy)propyl]piperazin-1-yl]indole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-[4-[3-(2-propan-2-yloxyphenoxy)propyl]piperazin-1-yl]indole
PubChem CID71502633
Molecular FormulaC30H35N3O4S
Molecular Weight533.69 g/mol
Exact Mass533.23
IUPAC Name1-(benzenesulfonyl)-4-[4-[3-(2-propan-2-yloxyphenoxy)propyl]piperazin-1-yl]indole
SMILESCC(C)Oc1ccccc1OCCCN1CCN(c2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C30H35N3O4S/c1-24(2)37-30-15-7-6-14-29(30)36-23-9-17-31-19-21-32(22-20-31)27-12-8-13-28-26(27)16-18-33(28)38(34,35)25-10-4-3-5-11-25/h3-8,10-16,18,24H,9,17,19-23H2,1-2H3
InChIKeyKSMMWWDYFYFBQD-UHFFFAOYSA-N
XLogP5.26
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.69
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(benzenesulfonyl)-4-(4-methylpiperazin-1-yl)indole
CID 10108884
1-(benzenesulfonyl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]indole
CID 162664825
N-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propyl]-1-benzylpiperidin-4-amine
CID 134130920
1-(benzenesulfonyl)-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]indole
CID 10137681
2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-methylethanamine
CID 11461668
1-(4-butoxyphenyl)sulfonyl-4-piperazin-1-ylindole
CID 10161068
N-[7-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]heptyl]-1,2,3,4-tetrahydroacridin-9-amine
CID 134131347
[1-(benzenesulfonyl)indol-4-yl]oxyboronic acid
CID 142772203
3-[1-(4-methylphenyl)sulfonylindol-4-yl]oxypropan-1-ol
CID 11725119
tert-butyl 2-[1-(benzenesulfonyl)indol-4-yl]oxyacetate
CID 142413165
1-(benzenesulfonyl)-4-methoxyindole;pyrrolidine
CID 142181785
1-[2-(1-methylpyrrol-2-yl)ethyl]-4-(2-propan-2-yloxyphenyl)piperazine
CID 10520288

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-[4-[3-(2-propan-2-yloxyphenoxy)propyl]piperazin-1-yl]indole?
The IUPAC name of 1-(benzenesulfonyl)-4-[4-[3-(2-propan-2-yloxyphenoxy)propyl]piperazin-1-yl]indole (CID 71502633) is 1-(benzenesulfonyl)-4-[4-[3-(2-propan-2-yloxyphenoxy)propyl]piperazin-1-yl]indole.
What is the SMILES notation for 1-(benzenesulfonyl)-4-[4-[3-(2-propan-2-yloxyphenoxy)propyl]piperazin-1-yl]indole?
The canonical SMILES for 1-(benzenesulfonyl)-4-[4-[3-(2-propan-2-yloxyphenoxy)propyl]piperazin-1-yl]indole is CC(C)Oc1ccccc1OCCCN1CCN(c2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-4-[4-[3-(2-propan-2-yloxyphenoxy)propyl]piperazin-1-yl]indole?
The InChIKey is KSMMWWDYFYFBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O4S/c1-24(2)37-30-15-7-6-14-29(30)36-23-9-17-31-19-21-32(22-20-31)27-12-8-13-28-26(27)16-18-33(28)38(34,35)25-10-4-3-5-11-25/h3-8,10-16,18,24H,9,17,19-23H2,1-2H3.
What are the key properties of 1-(benzenesulfonyl)-4-[4-[3-(2-propan-2-yloxyphenoxy)propyl]piperazin-1-yl]indole?
1-(benzenesulfonyl)-4-[4-[3-(2-propan-2-yloxyphenoxy)propyl]piperazin-1-yl]indole has a molecular weight of 533.69 g/mol, XLogP of 5.26, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-[4-[3-(2-propan-2-yloxyphenoxy)propyl]piperazin-1-yl]indole is sourced from PubChem (CID 71502633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).