2-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone

C25H27N5O2 — CID 86894923

IUPAC2-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
SMILESCc1ccc2oc(N3CCN(CC(=O)N4CCc5[nH]c6ccccc6c5C4)CC3)nc2c1
InChIInChI=1S/C25H27N5O2/c1-17-6-7-23-22(14-17)27-25(32-23)29-12-10-28(11-13-29)16-24(31)30-9-8-21-19(15-30)18-4-2-3-5-20(18)26-21/h2-7,14,26H,8-13,15-16H2,1H3
InChIKeyHWYBKLJUPOEOHG-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.32
Rot. Bonds3

About 2-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone

2-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone (PubChem CID 86894923) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone.

Molecular Properties

Compound Name2-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
PubChem CID86894923
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name2-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
SMILESCc1ccc2oc(N3CCN(CC(=O)N4CCc5[nH]c6ccccc6c5C4)CC3)nc2c1
InChIInChI=1S/C25H27N5O2/c1-17-6-7-23-22(14-17)27-25(32-23)29-12-10-28(11-13-29)16-24(31)30-9-8-21-19(15-30)18-4-2-3-5-20(18)26-21/h2-7,14,26H,8-13,15-16H2,1H3
InChIKeyHWYBKLJUPOEOHG-UHFFFAOYSA-N
XLogP3.32
TPSA68.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(5-methylindol-1-yl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 71692222
2-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 86879179
2-[4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 86895266
1-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]piperidine-4-carboxamide
CID 933647
2-(2,5-dimethylphenyl)sulfanyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 41267643
1-[4-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]piperazin-1-yl]-4-phenylbutan-1-one
CID 86874951
N-cyclopentyl-2-[4-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]piperazin-1-yl]propanamide
CID 86889631
2-piperidin-1-yl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 166309093
2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 45244558
2-amino-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 60718919
1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)hexan-1-one
CID 36804449
2-(1H-indol-3-yl)-1-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 113089559

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The IUPAC name of 2-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone (CID 86894923) is 2-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone.
What is the SMILES notation for 2-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The canonical SMILES for 2-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone is Cc1ccc2oc(N3CCN(CC(=O)N4CCc5[nH]c6ccccc6c5C4)CC3)nc2c1.
What is the InChIKey of 2-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The InChIKey is HWYBKLJUPOEOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-17-6-7-23-22(14-17)27-25(32-23)29-12-10-28(11-13-29)16-24(31)30-9-8-21-19(15-30)18-4-2-3-5-20(18)26-21/h2-7,14,26H,8-13,15-16H2,1H3.
What are the key properties of 2-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
2-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone has a molecular weight of 429.52 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone is sourced from PubChem (CID 86894923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).