2-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-N-(4-oxooxolan-3-yl)cyclohexane-1-carboxamide

C23H26BrN3O4 — CID 175467005

IUPAC2-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-N-(4-oxooxolan-3-yl)cyclohexane-1-carboxamide
SMILESO=C1COCC1NC(=O)C1CCCCC1C(=O)N1CCc2[nH]c3ccc(Br)cc3c2C1
InChIInChI=1S/C23H26BrN3O4/c24-13-5-6-18-16(9-13)17-10-27(8-7-19(17)25-18)23(30)15-4-2-1-3-14(15)22(29)26-20-11-31-12-21(20)28/h5-6,9,14-15,20,25H,1-4,7-8,10-12H2,(H,26,29)
InChIKeyKRBYVADGFIMQOB-UHFFFAOYSA-N
MW488.38 g/mol
LogP2.71
Rot. Bonds3

About 2-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-N-(4-oxooxolan-3-yl)cyclohexane-1-carboxamide

2-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-N-(4-oxooxolan-3-yl)cyclohexane-1-carboxamide (PubChem CID 175467005) has the molecular formula C23H26BrN3O4 and a molecular weight of 488.38 g/mol. Its IUPAC name is 2-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-N-(4-oxooxolan-3-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name2-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-N-(4-oxooxolan-3-yl)cyclohexane-1-carboxamide
PubChem CID175467005
Molecular FormulaC23H26BrN3O4
Molecular Weight488.38 g/mol
Exact Mass487.11
IUPAC Name2-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-N-(4-oxooxolan-3-yl)cyclohexane-1-carboxamide
SMILESO=C1COCC1NC(=O)C1CCCCC1C(=O)N1CCc2[nH]c3ccc(Br)cc3c2C1
InChIInChI=1S/C23H26BrN3O4/c24-13-5-6-18-16(9-13)17-10-27(8-7-19(17)25-18)23(30)15-4-2-1-3-14(15)22(29)26-20-11-31-12-21(20)28/h5-6,9,14-15,20,25H,1-4,7-8,10-12H2,(H,26,29)
InChIKeyKRBYVADGFIMQOB-UHFFFAOYSA-N
XLogP2.71
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.38
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(oxolan-3-yl)methanone
CID 70749177
(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 43060963
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(8-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide
CID 25142308
8-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-8-oxooctanoic acid
CID 175679371
(4-bromophenyl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 32849584
(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-fluorophenyl)methanone
CID 32854805
(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[(2R)-oxolan-2-yl]methanone
CID 29134715
(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-nitrofuran-2-yl)methanone
CID 33189898
cyclopropyl-(8-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 113089389
(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(3-chloro-4,5-dimethoxyphenyl)methanone
CID 30858360
1-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(3-fluorophenyl)propan-1-one
CID 32856310
2-(4-benzylpiperazin-1-yl)-1-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 30863873

Frequently Asked Questions

What is the IUPAC name of 2-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-N-(4-oxooxolan-3-yl)cyclohexane-1-carboxamide?
The IUPAC name of 2-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-N-(4-oxooxolan-3-yl)cyclohexane-1-carboxamide (CID 175467005) is 2-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-N-(4-oxooxolan-3-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 2-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-N-(4-oxooxolan-3-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 2-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-N-(4-oxooxolan-3-yl)cyclohexane-1-carboxamide is O=C1COCC1NC(=O)C1CCCCC1C(=O)N1CCc2[nH]c3ccc(Br)cc3c2C1.
What is the InChIKey of 2-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-N-(4-oxooxolan-3-yl)cyclohexane-1-carboxamide?
The InChIKey is KRBYVADGFIMQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O4/c24-13-5-6-18-16(9-13)17-10-27(8-7-19(17)25-18)23(30)15-4-2-1-3-14(15)22(29)26-20-11-31-12-21(20)28/h5-6,9,14-15,20,25H,1-4,7-8,10-12H2,(H,26,29).
What are the key properties of 2-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-N-(4-oxooxolan-3-yl)cyclohexane-1-carboxamide?
2-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-N-(4-oxooxolan-3-yl)cyclohexane-1-carboxamide has a molecular weight of 488.38 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-N-(4-oxooxolan-3-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 175467005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).