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

C26H27N3O2 — CID 58375276

IUPAC3H-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
SMILESCc1nc2cc3c(cc2o1)C[C@@H]1N(C(=O)c2ccc4c(c2)CC=N4)CC[C@]3(C)C1(C)C
InChIInChI=1S/C26H27N3O2/c1-15-28-21-14-19-18(12-22(21)31-15)13-23-25(2,3)26(19,4)8-10-29(23)24(30)17-5-6-20-16(11-17)7-9-27-20/h5-6,9,11-12,14,23H,7-8,10,13H2,1-4H3/t23-,26-/m0/s1
InChIKeyAQGASWHFYDRNJF-OZXSUGGESA-N
MW413.52 g/mol
LogP5.15
Rot. Bonds1

About 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

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 (PubChem CID 58375276) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3H-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
PubChem CID58375276
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC Name3H-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
SMILESCc1nc2cc3c(cc2o1)C[C@@H]1N(C(=O)c2ccc4c(c2)CC=N4)CC[C@]3(C)C1(C)C
InChIInChI=1S/C26H27N3O2/c1-15-28-21-14-19-18(12-22(21)31-15)13-23-25(2,3)26(19,4)8-10-29(23)24(30)17-5-6-20-16(11-17)7-9-27-20/h5-6,9,11-12,14,23H,7-8,10,13H2,1-4H3/t23-,26-/m0/s1
InChIKeyAQGASWHFYDRNJF-OZXSUGGESA-N
XLogP5.15
TPSA58.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
(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-[(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,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,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,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
(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
(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
3H-benzimidazol-5-yl-(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 77270676
3H-benzimidazol-5-yl-[(1S,13R)-1,6,17,17-tetramethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone
CID 67344629
10-(3H-benzimidazole-5-carbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid
CID 67346123
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2cc3c(cc2o1)C[C@@H]1N(C(=O)c2ccc4c(c2)CC=N4)CC[C@]3(C)C1(C)C.
What is the InChIKey of 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?
The InChIKey is AQGASWHFYDRNJF-OZXSUGGESA-N. The full InChI is InChI=1S/C26H27N3O2/c1-15-28-21-14-19-18(12-22(21)31-15)13-23-25(2,3)26(19,4)8-10-29(23)24(30)17-5-6-20-16(11-17)7-9-27-20/h5-6,9,11-12,14,23H,7-8,10,13H2,1-4H3/t23-,26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 413.52 g/mol, XLogP of 5.15, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58375276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).