(5-bromo-1,3-benzoxazol-2-yl)-[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

C27H22BrN3O3 — CID 156869278

IUPAC(5-bromo-1,3-benzoxazol-2-yl)-[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESCCOc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2nc3cc(Br)ccc3o2)cc1
InChIInChI=1S/C27H22BrN3O3/c1-2-33-18-10-7-16(8-11-18)25-24-20(19-5-3-4-6-21(19)29-24)13-14-31(25)27(32)26-30-22-15-17(28)9-12-23(22)34-26/h3-12,15,25,29H,2,13-14H2,1H3/t25-/m1/s1
InChIKeyQFBKEMOSNNMQQO-RUZDIDTESA-N
MW516.40 g/mol
LogP6.26
Rot. Bonds4

About (5-bromo-1,3-benzoxazol-2-yl)-[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

(5-bromo-1,3-benzoxazol-2-yl)-[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (PubChem CID 156869278) has the molecular formula C27H22BrN3O3 and a molecular weight of 516.40 g/mol. Its IUPAC name is (5-bromo-1,3-benzoxazol-2-yl)-[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

Compound Name(5-bromo-1,3-benzoxazol-2-yl)-[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
PubChem CID156869278
Molecular FormulaC27H22BrN3O3
Molecular Weight516.40 g/mol
Exact Mass515.08
IUPAC Name(5-bromo-1,3-benzoxazol-2-yl)-[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESCCOc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2nc3cc(Br)ccc3o2)cc1
InChIInChI=1S/C27H22BrN3O3/c1-2-33-18-10-7-16(8-11-18)25-24-20(19-5-3-4-6-21(19)29-24)13-14-31(25)27(32)26-30-22-15-17(28)9-12-23(22)34-26/h3-12,15,25,29H,2,13-14H2,1H3/t25-/m1/s1
InChIKeyQFBKEMOSNNMQQO-RUZDIDTESA-N
XLogP6.26
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.40
LogP ≤ 56.26
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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Related Compounds

(5-bromo-1-benzofuran-2-yl)-[(1S)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 1036937
(5-bromo-1-benzofuran-2-yl)-[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 1036938
(5-bromo-1-benzofuran-2-yl)[1-(4-ethoxyphenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]methanone
CID 4593516
N-[4-(5-bromo-1,3-benzoxazol-2-yl)phenyl]-2-(2-methylphenoxy)acetamide
CID 24738687
[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]-(1H-indol-2-yl)methanone
CID 56360144
[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-fluoro-1-benzofuran-2-yl)methanone
CID 166627183
(5-bromo-1-benzofuran-2-yl)-[(1R)-1-(4-bromophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 166628236
4-[(1R)-2-(5-bromo-1-benzofuran-2-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzonitrile
CID 166632324
(5-bromo-1-benzofuran-2-yl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 166634244
(5-bromo-1-benzofuran-2-yl)-[(1R)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 166635663
1-benzofuran-2-yl-[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 156869280
1-(1,3-benzoxazol-2-ylmethylamino)-3-(9H-carbazol-2-yloxy)propan-2-ol
CID 72711178

Frequently Asked Questions

What is the IUPAC name of (5-bromo-1,3-benzoxazol-2-yl)-[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The IUPAC name of (5-bromo-1,3-benzoxazol-2-yl)-[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (CID 156869278) is (5-bromo-1,3-benzoxazol-2-yl)-[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.
What is the SMILES notation for (5-bromo-1,3-benzoxazol-2-yl)-[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The canonical SMILES for (5-bromo-1,3-benzoxazol-2-yl)-[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is CCOc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2nc3cc(Br)ccc3o2)cc1.
What is the InChIKey of (5-bromo-1,3-benzoxazol-2-yl)-[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The InChIKey is QFBKEMOSNNMQQO-RUZDIDTESA-N. The full InChI is InChI=1S/C27H22BrN3O3/c1-2-33-18-10-7-16(8-11-18)25-24-20(19-5-3-4-6-21(19)29-24)13-14-31(25)27(32)26-30-22-15-17(28)9-12-23(22)34-26/h3-12,15,25,29H,2,13-14H2,1H3/t25-/m1/s1.
What are the key properties of (5-bromo-1,3-benzoxazol-2-yl)-[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
(5-bromo-1,3-benzoxazol-2-yl)-[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone has a molecular weight of 516.40 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1,3-benzoxazol-2-yl)-[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is sourced from PubChem (CID 156869278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).