trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(6-ethoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide

C25H30N4O3 — CID 25142574

IUPACtrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(6-ethoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide
SMILESCCOc1cccc2c3c([nH]c12)CCN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)C3
InChIInChI=1S/C25H30N4O3/c1-2-32-21-9-5-8-16-19-14-29(13-10-20(19)27-22(16)21)24(31)18-7-4-3-6-17(18)23(30)28-25(15-26)11-12-25/h5,8-9,17-18,27H,2-4,6-7,10-14H2,1H3,(H,28,30)/t17-,18-/m1/s1
InChIKeySPHFEUCZJLRVNK-QZTJIDSGSA-N
MW434.54 g/mol
LogP3.43
Rot. Bonds5

About trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(6-ethoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(6-ethoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide (PubChem CID 25142574) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(6-ethoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(6-ethoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide
PubChem CID25142574
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(6-ethoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide
SMILESCCOc1cccc2c3c([nH]c12)CCN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)C3
InChIInChI=1S/C25H30N4O3/c1-2-32-21-9-5-8-16-19-14-29(13-10-20(19)27-22(16)21)24(31)18-7-4-3-6-17(18)23(30)28-25(15-26)11-12-25/h5,8-9,17-18,27H,2-4,6-7,10-14H2,1H3,(H,28,30)/t17-,18-/m1/s1
InChIKeySPHFEUCZJLRVNK-QZTJIDSGSA-N
XLogP3.43
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.43
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

3-{5-[2-(4-acetylpiperazin-1-yl)ethoxy]-1H-indol-2-yl}-1,2-dihydroquinolin-2-one
CID 5329373
(1R,2R)-N-(1-cyanocyclopropyl)-2-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide
CID 25142440
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide
CID 25142177
(1R,2R)-N-(1-cyanocyclopropyl)-2-[6-(trifluoromethoxy)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl]cyclohexane-1-carboxamide
CID 25142573
(R)-N-(4-(4-hydroxyphenyl)butan-2-yl)-2-(2-phenyl-7-(2-(piperidin-1-yl)ethoxy)-1H-indol-3-yl)acetamide
CID 44439828
(R)-N-(4-(4-hydroxyphenyl)butan-2-yl)-2-(2-phenyl-7-(3-(piperidin-1-yl)propoxy)-1H-indol-3-yl)acetamide
CID 44439829
(R)-N-(4-(4-hydroxyphenyl)butan-2-yl)-2-(2-phenyl-7-(4-(piperidin-1-yl)butoxy)-1H-indol-3-yl)acetamide
CID 44439830
(R)-N-(4-(4-hydroxyphenyl)butan-2-yl)-2-(2-phenyl-7-(5-(piperidin-1-yl)pentyloxy)-1H-indol-3-yl)acetamide
CID 44439831
1-[1-(3-Ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-B]indol-2-YL]-3-phenylpropan-1-one
CID 16031082
4-(5-methoxy-2-methyl-1H-indol-3-yl)-1-morpholinobutan-1-one
CID 44425883
4a-Ethyl-1,3,4,4a,5,10,11,11a-octahydro-9-methoxy-2H-pyrido[2,3-b]carbazol-2-one
CID 289509
3-Cyclopentyl-1-[1-(3-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-B]indol-2-YL]propan-1-one
CID 16031078

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(6-ethoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(6-ethoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide (CID 25142574) is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(6-ethoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(6-ethoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(6-ethoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide is CCOc1cccc2c3c([nH]c12)CCN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)C3.
What is the InChIKey of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(6-ethoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide?
The InChIKey is SPHFEUCZJLRVNK-QZTJIDSGSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-2-32-21-9-5-8-16-19-14-29(13-10-20(19)27-22(16)21)24(31)18-7-4-3-6-17(18)23(30)28-25(15-26)11-12-25/h5,8-9,17-18,27H,2-4,6-7,10-14H2,1H3,(H,28,30)/t17-,18-/m1/s1.
What are the key properties of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(6-ethoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide?
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(6-ethoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide has a molecular weight of 434.54 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(6-ethoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 25142574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).