(4-hydroxy-13,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-(3H-indol-5-yl)methanone

C29H28N2O2 — CID 58375123

IUPAC(4-hydroxy-13,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-(3H-indol-5-yl)methanone
SMILESCC1(C)C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2C(=O)c1ccc2c(c1)CC=N2
InChIInChI=1S/C29H28N2O2/c1-28(2)26-17-19-8-10-23(32)18-24(19)29(28,22-6-4-3-5-7-22)13-15-31(26)27(33)21-9-11-25-20(16-21)12-14-30-25/h3-11,14,16,18,26,32H,12-13,15,17H2,1-2H3
InChIKeyFSFRBEVVQIWVAL-UHFFFAOYSA-N
MW436.56 g/mol
LogP5.43
Rot. Bonds2

About (4-hydroxy-13,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-(3H-indol-5-yl)methanone

(4-hydroxy-13,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-(3H-indol-5-yl)methanone (PubChem CID 58375123) has the molecular formula C29H28N2O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is (4-hydroxy-13,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-(3H-indol-5-yl)methanone.

Molecular Properties

Compound Name(4-hydroxy-13,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-(3H-indol-5-yl)methanone
PubChem CID58375123
Molecular FormulaC29H28N2O2
Molecular Weight436.56 g/mol
Exact Mass436.22
IUPAC Name(4-hydroxy-13,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-(3H-indol-5-yl)methanone
SMILESCC1(C)C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2C(=O)c1ccc2c(c1)CC=N2
InChIInChI=1S/C29H28N2O2/c1-28(2)26-17-19-8-10-23(32)18-24(19)29(28,22-6-4-3-5-7-22)13-15-31(26)27(33)21-9-11-25-20(16-21)12-14-30-25/h3-11,14,16,18,26,32H,12-13,15,17H2,1-2H3
InChIKeyFSFRBEVVQIWVAL-UHFFFAOYSA-N
XLogP5.43
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-(3H-indol-5-yl)methanone
CID 58374960
3H-indol-5-yl-[(1S,13R)-1,6,7,17,17-pentamethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone
CID 58375200
3H-indol-5-yl-[(1R,9S)-5-methoxy-1,4,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 58375067
3H-indol-5-yl-[(1S,9S)-4-methoxy-1,5,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 58375306
(1S,9R)-10-(3H-indole-5-carbonyl)-N,N,1,13,13-pentamethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-6-carboxamide
CID 58375258
3H-indol-5-yl-[(1S,12S)-1,7,16,16-tetramethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]methanone
CID 58375068
3H-indol-5-yl-[(1S,12S)-1,6,16,16-tetramethyl-7-oxa-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]methanone
CID 58375276
[(1S,12R)-6-cyclopropyl-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-(3H-indol-5-yl)methanone
CID 58375146
[(1R,9R,13S)-1,13-dimethyl-4-pyridin-4-yl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(3H-indol-5-yl)methanone
CID 58375219
(4-amino-3-fluorophenyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 58375239
3H-benzimidazol-5-yl-(5-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)methanone
CID 67344296
(1R,9R,13S)-10-(3H-indole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carbonitrile
CID 58375241

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-13,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-(3H-indol-5-yl)methanone?
The IUPAC name of (4-hydroxy-13,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-(3H-indol-5-yl)methanone (CID 58375123) is (4-hydroxy-13,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-(3H-indol-5-yl)methanone.
What is the SMILES notation for (4-hydroxy-13,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-(3H-indol-5-yl)methanone?
The canonical SMILES for (4-hydroxy-13,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-(3H-indol-5-yl)methanone is CC1(C)C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2C(=O)c1ccc2c(c1)CC=N2.
What is the InChIKey of (4-hydroxy-13,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-(3H-indol-5-yl)methanone?
The InChIKey is FSFRBEVVQIWVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O2/c1-28(2)26-17-19-8-10-23(32)18-24(19)29(28,22-6-4-3-5-7-22)13-15-31(26)27(33)21-9-11-25-20(16-21)12-14-30-25/h3-11,14,16,18,26,32H,12-13,15,17H2,1-2H3.
What are the key properties of (4-hydroxy-13,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-(3H-indol-5-yl)methanone?
(4-hydroxy-13,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-(3H-indol-5-yl)methanone has a molecular weight of 436.56 g/mol, XLogP of 5.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-13,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-(3H-indol-5-yl)methanone is sourced from PubChem (CID 58375123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).