1H-indol-5-yl-[(1S,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]methanone

C26H28N2O2 — CID 15974229

IUPAC1H-indol-5-yl-[(1S,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]methanone
SMILESCOc1ccc2c(c1)[C@]13CCCC[C@H]1[C@H](C2)N(C(=O)c1ccc2[nH]ccc2c1)CC3
InChIInChI=1S/C26H28N2O2/c1-30-20-7-5-17-15-24-21-4-2-3-10-26(21,22(17)16-20)11-13-28(24)25(29)19-6-8-23-18(14-19)9-12-27-23/h5-9,12,14,16,21,24,27H,2-4,10-11,13,15H2,1H3/t21-,24-,26-/m0/s1
InChIKeyJDGQRMJNWSZPFC-CVJWPJSTSA-N
MW400.52 g/mol
LogP5.08
Rot. Bonds2

About 1H-indol-5-yl-[(1S,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]methanone

1H-indol-5-yl-[(1S,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]methanone (PubChem CID 15974229) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 1H-indol-5-yl-[(1S,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]methanone.

Molecular Properties

Compound Name1H-indol-5-yl-[(1S,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]methanone
PubChem CID15974229
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name1H-indol-5-yl-[(1S,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]methanone
SMILESCOc1ccc2c(c1)[C@]13CCCC[C@H]1[C@H](C2)N(C(=O)c1ccc2[nH]ccc2c1)CC3
InChIInChI=1S/C26H28N2O2/c1-30-20-7-5-17-15-24-21-4-2-3-10-26(21,22(17)16-20)11-13-28(24)25(29)19-6-8-23-18(14-19)9-12-27-23/h5-9,12,14,16,21,24,27H,2-4,10-11,13,15H2,1H3/t21-,24-,26-/m0/s1
InChIKeyJDGQRMJNWSZPFC-CVJWPJSTSA-N
XLogP5.08
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1H-indol-5-yl-[(1S,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]methanone with MolForge

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Related Compounds

(1R,9R,10R)-17-(1H-indol-5-ylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 10475271
ethyl (1S,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 44537524
(E)-1-[(1R,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]but-2-en-1-one
CID 21457321
4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 3008
(1R,9R,10R)-17-(dideuteriomethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 118053335
methoxy-[(1R,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]phosphinic acid
CID 58600413
(1R,9R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrochloride
CID 163369553
(1R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrobromide
CID 44537559
(1R,9R)-17-dimethoxyphosphoryl-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 58600404
2-[(1S,9S,10S)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]ethanol
CID 177467537
2-[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]-1-(4-methoxyphenyl)ethanone
CID 5486120
2-[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]-1-(4-methoxyphenyl)ethanone;hydrochloride
CID 5486119

Frequently Asked Questions

What is the IUPAC name of 1H-indol-5-yl-[(1S,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]methanone?
The IUPAC name of 1H-indol-5-yl-[(1S,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]methanone (CID 15974229) is 1H-indol-5-yl-[(1S,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]methanone.
What is the SMILES notation for 1H-indol-5-yl-[(1S,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]methanone?
The canonical SMILES for 1H-indol-5-yl-[(1S,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]methanone is COc1ccc2c(c1)[C@]13CCCC[C@H]1[C@H](C2)N(C(=O)c1ccc2[nH]ccc2c1)CC3.
What is the InChIKey of 1H-indol-5-yl-[(1S,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]methanone?
The InChIKey is JDGQRMJNWSZPFC-CVJWPJSTSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-30-20-7-5-17-15-24-21-4-2-3-10-26(21,22(17)16-20)11-13-28(24)25(29)19-6-8-23-18(14-19)9-12-27-23/h5-9,12,14,16,21,24,27H,2-4,10-11,13,15H2,1H3/t21-,24-,26-/m0/s1.
What are the key properties of 1H-indol-5-yl-[(1S,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]methanone?
1H-indol-5-yl-[(1S,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]methanone has a molecular weight of 400.52 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-5-yl-[(1S,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]methanone is sourced from PubChem (CID 15974229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).