3-[5-(3-cyclopropylsulfonylphenyl)-9-ethyl-3-methylpyrido[2,3-b]indol-8-yl]oxypropan-1-amine

C26H29N3O3S — CID 68829148

IUPAC3-[5-(3-cyclopropylsulfonylphenyl)-9-ethyl-3-methylpyrido[2,3-b]indol-8-yl]oxypropan-1-amine
SMILESCCn1c2ncc(C)cc2c2c(-c3cccc(S(=O)(=O)C4CC4)c3)ccc(OCCCN)c21
InChIInChI=1S/C26H29N3O3S/c1-3-29-25-23(32-13-5-12-27)11-10-21(24(25)22-14-17(2)16-28-26(22)29)18-6-4-7-20(15-18)33(30,31)19-8-9-19/h4,6-7,10-11,14-16,19H,3,5,8-9,12-13,27H2,1-2H3
InChIKeyXWPLHTWROKGDFX-UHFFFAOYSA-N
MW463.60 g/mol
LogP4.85
Rot. Bonds8

About 3-[5-(3-cyclopropylsulfonylphenyl)-9-ethyl-3-methylpyrido[2,3-b]indol-8-yl]oxypropan-1-amine

3-[5-(3-cyclopropylsulfonylphenyl)-9-ethyl-3-methylpyrido[2,3-b]indol-8-yl]oxypropan-1-amine (PubChem CID 68829148) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is 3-[5-(3-cyclopropylsulfonylphenyl)-9-ethyl-3-methylpyrido[2,3-b]indol-8-yl]oxypropan-1-amine.

Molecular Properties

Compound Name3-[5-(3-cyclopropylsulfonylphenyl)-9-ethyl-3-methylpyrido[2,3-b]indol-8-yl]oxypropan-1-amine
PubChem CID68829148
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC Name3-[5-(3-cyclopropylsulfonylphenyl)-9-ethyl-3-methylpyrido[2,3-b]indol-8-yl]oxypropan-1-amine
SMILESCCn1c2ncc(C)cc2c2c(-c3cccc(S(=O)(=O)C4CC4)c3)ccc(OCCCN)c21
InChIInChI=1S/C26H29N3O3S/c1-3-29-25-23(32-13-5-12-27)11-10-21(24(25)22-14-17(2)16-28-26(22)29)18-6-4-7-20(15-18)33(30,31)19-8-9-19/h4,6-7,10-11,14-16,19H,3,5,8-9,12-13,27H2,1-2H3
InChIKeyXWPLHTWROKGDFX-UHFFFAOYSA-N
XLogP4.85
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 54.85
H-Bond Donors ≤ 51
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-[5-(3-cyclopropylsulfonylphenyl)-9-ethyl-3-methylpyrido[2,3-b]indol-8-yl]oxypropan-1-amine?
The IUPAC name of 3-[5-(3-cyclopropylsulfonylphenyl)-9-ethyl-3-methylpyrido[2,3-b]indol-8-yl]oxypropan-1-amine (CID 68829148) is 3-[5-(3-cyclopropylsulfonylphenyl)-9-ethyl-3-methylpyrido[2,3-b]indol-8-yl]oxypropan-1-amine.
What is the SMILES notation for 3-[5-(3-cyclopropylsulfonylphenyl)-9-ethyl-3-methylpyrido[2,3-b]indol-8-yl]oxypropan-1-amine?
The canonical SMILES for 3-[5-(3-cyclopropylsulfonylphenyl)-9-ethyl-3-methylpyrido[2,3-b]indol-8-yl]oxypropan-1-amine is CCn1c2ncc(C)cc2c2c(-c3cccc(S(=O)(=O)C4CC4)c3)ccc(OCCCN)c21.
What is the InChIKey of 3-[5-(3-cyclopropylsulfonylphenyl)-9-ethyl-3-methylpyrido[2,3-b]indol-8-yl]oxypropan-1-amine?
The InChIKey is XWPLHTWROKGDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-3-29-25-23(32-13-5-12-27)11-10-21(24(25)22-14-17(2)16-28-26(22)29)18-6-4-7-20(15-18)33(30,31)19-8-9-19/h4,6-7,10-11,14-16,19H,3,5,8-9,12-13,27H2,1-2H3.
What are the key properties of 3-[5-(3-cyclopropylsulfonylphenyl)-9-ethyl-3-methylpyrido[2,3-b]indol-8-yl]oxypropan-1-amine?
3-[5-(3-cyclopropylsulfonylphenyl)-9-ethyl-3-methylpyrido[2,3-b]indol-8-yl]oxypropan-1-amine has a molecular weight of 463.60 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-cyclopropylsulfonylphenyl)-9-ethyl-3-methylpyrido[2,3-b]indol-8-yl]oxypropan-1-amine is sourced from PubChem (CID 68829148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).