3-[4-[9-(benzenesulfonyl)-4-chloropyrido[2,3-b]indol-6-yl]phenoxy]-N,N-diethylpropan-1-amine

C30H30ClN3O3S — CID 68738545

IUPAC3-[4-[9-(benzenesulfonyl)-4-chloropyrido[2,3-b]indol-6-yl]phenoxy]-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCCOc1ccc(-c2ccc3c(c2)c2c(Cl)ccnc2n3S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C30H30ClN3O3S/c1-3-33(4-2)19-8-20-37-24-14-11-22(12-15-24)23-13-16-28-26(21-23)29-27(31)17-18-32-30(29)34(28)38(35,36)25-9-6-5-7-10-25/h5-7,9-18,21H,3-4,8,19-20H2,1-2H3
InChIKeyPLGDGHXNQLQLSK-UHFFFAOYSA-N
MW548.11 g/mol
LogP6.86
Rot. Bonds10

About 3-[4-[9-(benzenesulfonyl)-4-chloropyrido[2,3-b]indol-6-yl]phenoxy]-N,N-diethylpropan-1-amine

3-[4-[9-(benzenesulfonyl)-4-chloropyrido[2,3-b]indol-6-yl]phenoxy]-N,N-diethylpropan-1-amine (PubChem CID 68738545) has the molecular formula C30H30ClN3O3S and a molecular weight of 548.11 g/mol. Its IUPAC name is 3-[4-[9-(benzenesulfonyl)-4-chloropyrido[2,3-b]indol-6-yl]phenoxy]-N,N-diethylpropan-1-amine.

Molecular Properties

Compound Name3-[4-[9-(benzenesulfonyl)-4-chloropyrido[2,3-b]indol-6-yl]phenoxy]-N,N-diethylpropan-1-amine
PubChem CID68738545
Molecular FormulaC30H30ClN3O3S
Molecular Weight548.11 g/mol
Exact Mass547.17
IUPAC Name3-[4-[9-(benzenesulfonyl)-4-chloropyrido[2,3-b]indol-6-yl]phenoxy]-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCCOc1ccc(-c2ccc3c(c2)c2c(Cl)ccnc2n3S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C30H30ClN3O3S/c1-3-33(4-2)19-8-20-37-24-14-11-22(12-15-24)23-13-16-28-26(21-23)29-27(31)17-18-32-30(29)34(28)38(35,36)25-9-6-5-7-10-25/h5-7,9-18,21H,3-4,8,19-20H2,1-2H3
InChIKeyPLGDGHXNQLQLSK-UHFFFAOYSA-N
XLogP6.86
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.11
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[9-(benzenesulfonyl)-4-chloropyrido[2,3-b]indol-6-yl]phenoxy]-N,N-diethylpropan-1-amine?
The IUPAC name of 3-[4-[9-(benzenesulfonyl)-4-chloropyrido[2,3-b]indol-6-yl]phenoxy]-N,N-diethylpropan-1-amine (CID 68738545) is 3-[4-[9-(benzenesulfonyl)-4-chloropyrido[2,3-b]indol-6-yl]phenoxy]-N,N-diethylpropan-1-amine.
What is the SMILES notation for 3-[4-[9-(benzenesulfonyl)-4-chloropyrido[2,3-b]indol-6-yl]phenoxy]-N,N-diethylpropan-1-amine?
The canonical SMILES for 3-[4-[9-(benzenesulfonyl)-4-chloropyrido[2,3-b]indol-6-yl]phenoxy]-N,N-diethylpropan-1-amine is CCN(CC)CCCOc1ccc(-c2ccc3c(c2)c2c(Cl)ccnc2n3S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 3-[4-[9-(benzenesulfonyl)-4-chloropyrido[2,3-b]indol-6-yl]phenoxy]-N,N-diethylpropan-1-amine?
The InChIKey is PLGDGHXNQLQLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN3O3S/c1-3-33(4-2)19-8-20-37-24-14-11-22(12-15-24)23-13-16-28-26(21-23)29-27(31)17-18-32-30(29)34(28)38(35,36)25-9-6-5-7-10-25/h5-7,9-18,21H,3-4,8,19-20H2,1-2H3.
What are the key properties of 3-[4-[9-(benzenesulfonyl)-4-chloropyrido[2,3-b]indol-6-yl]phenoxy]-N,N-diethylpropan-1-amine?
3-[4-[9-(benzenesulfonyl)-4-chloropyrido[2,3-b]indol-6-yl]phenoxy]-N,N-diethylpropan-1-amine has a molecular weight of 548.11 g/mol, XLogP of 6.86, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[9-(benzenesulfonyl)-4-chloropyrido[2,3-b]indol-6-yl]phenoxy]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 68738545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).