3-[3-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]-1,3-benzoxazol-2-one

C21H18ClN3O3 — CID 47066133

IUPAC3-[3-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]-1,3-benzoxazol-2-one
SMILESO=C(CCn1c(=O)oc2ccccc21)N1CCc2[nH]c3ccc(Cl)cc3c2C1
InChIInChI=1S/C21H18ClN3O3/c22-13-5-6-16-14(11-13)15-12-24(9-7-17(15)23-16)20(26)8-10-25-18-3-1-2-4-19(18)28-21(25)27/h1-6,11,23H,7-10,12H2
InChIKeyTXTCGXJJUCZRFI-UHFFFAOYSA-N
MW395.85 g/mol
LogP3.70
Rot. Bonds3

About 3-[3-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]-1,3-benzoxazol-2-one

3-[3-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]-1,3-benzoxazol-2-one (PubChem CID 47066133) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is 3-[3-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[3-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]-1,3-benzoxazol-2-one
PubChem CID47066133
Molecular FormulaC21H18ClN3O3
Molecular Weight395.85 g/mol
Exact Mass395.10
IUPAC Name3-[3-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]-1,3-benzoxazol-2-one
SMILESO=C(CCn1c(=O)oc2ccccc21)N1CCc2[nH]c3ccc(Cl)cc3c2C1
InChIInChI=1S/C21H18ClN3O3/c22-13-5-6-16-14(11-13)15-12-24(9-7-17(15)23-16)20(26)8-10-25-18-3-1-2-4-19(18)28-21(25)27/h1-6,11,23H,7-10,12H2
InChIKeyTXTCGXJJUCZRFI-UHFFFAOYSA-N
XLogP3.70
TPSA71.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[3-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]-1,3-benzoxazol-2-one (CID 47066133) is 3-[3-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[3-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[3-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]-1,3-benzoxazol-2-one is O=C(CCn1c(=O)oc2ccccc21)N1CCc2[nH]c3ccc(Cl)cc3c2C1.
What is the InChIKey of 3-[3-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]-1,3-benzoxazol-2-one?
The InChIKey is TXTCGXJJUCZRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3/c22-13-5-6-16-14(11-13)15-12-24(9-7-17(15)23-16)20(26)8-10-25-18-3-1-2-4-19(18)28-21(25)27/h1-6,11,23H,7-10,12H2.
What are the key properties of 3-[3-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]-1,3-benzoxazol-2-one?
3-[3-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]-1,3-benzoxazol-2-one has a molecular weight of 395.85 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 47066133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).