(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

C27H31N3O2 — CID 58375258

IUPAC(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
SMILESCN(C)C(=O)c1cccc2c1C[C@H]1N(C(=O)c3ccc4c(c3)CC=N4)CC[C@]2(C)C1(C)C
InChIInChI=1S/C27H31N3O2/c1-26(2)23-16-20-19(25(32)29(4)5)7-6-8-21(20)27(26,3)12-14-30(23)24(31)18-9-10-22-17(15-18)11-13-28-22/h6-10,13,15,23H,11-12,14,16H2,1-5H3/t23-,27+/m1/s1
InChIKeyXEACCRGSRLKUGJ-KCWPFWIISA-N
MW429.56 g/mol
LogP4.40
Rot. Bonds2

About (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

(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 (PubChem CID 58375258) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58375258
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name(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
SMILESCN(C)C(=O)c1cccc2c1C[C@H]1N(C(=O)c3ccc4c(c3)CC=N4)CC[C@]2(C)C1(C)C
InChIInChI=1S/C27H31N3O2/c1-26(2)23-16-20-19(25(32)29(4)5)7-6-8-21(20)27(26,3)12-14-30(23)24(31)18-9-10-22-17(15-18)11-13-28-22/h6-10,13,15,23H,11-12,14,16H2,1-5H3/t23-,27+/m1/s1
InChIKeyXEACCRGSRLKUGJ-KCWPFWIISA-N
XLogP4.40
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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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
4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]-N,N-dimethylbenzamide
CID 67344356
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
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
(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
2,3-dihydro-1,4-benzodioxin-6-yl-[(9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 126493982
[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(3-methylphenyl)methanone
CID 58375153
1,3-benzothiazol-6-yl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 67343259

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)C(=O)c1cccc2c1C[C@H]1N(C(=O)c3ccc4c(c3)CC=N4)CC[C@]2(C)C1(C)C.
What is the InChIKey of (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?
The InChIKey is XEACCRGSRLKUGJ-KCWPFWIISA-N. The full InChI is InChI=1S/C27H31N3O2/c1-26(2)23-16-20-19(25(32)29(4)5)7-6-8-21(20)27(26,3)12-14-30(23)24(31)18-9-10-22-17(15-18)11-13-28-22/h6-10,13,15,23H,11-12,14,16H2,1-5H3/t23-,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 429.56 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58375258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).