17-(1H-indol-3-ylmethyl)-7,14,15-trimethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,5,19-trione

C29H34N2O4 — CID 78410066

IUPAC17-(1H-indol-3-ylmethyl)-7,14,15-trimethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,5,19-trione
SMILESCC1CC=CC2C3OC3(C)C(C)C3C(Cc4c[nH]c5ccccc45)NC(=O)C23C(=O)CCC(=O)C1
InChIInChI=1S/C29H34N2O4/c1-16-7-6-9-21-26-28(3,35-26)17(2)25-23(14-18-15-30-22-10-5-4-8-20(18)22)31-27(34)29(21,25)24(33)12-11-19(32)13-16/h4-6,8-10,15-17,21,23,25-26,30H,7,11-14H2,1-3H3,(H,31,34)
InChIKeyYGKUXRWMCOUTAL-UHFFFAOYSA-N
MW474.60 g/mol
LogP4.14
Rot. Bonds2

About 17-(1H-indol-3-ylmethyl)-7,14,15-trimethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,5,19-trione

17-(1H-indol-3-ylmethyl)-7,14,15-trimethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,5,19-trione (PubChem CID 78410066) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is 17-(1H-indol-3-ylmethyl)-7,14,15-trimethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,5,19-trione.

Molecular Properties

Compound Name17-(1H-indol-3-ylmethyl)-7,14,15-trimethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,5,19-trione
PubChem CID78410066
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC Name17-(1H-indol-3-ylmethyl)-7,14,15-trimethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,5,19-trione
SMILESCC1CC=CC2C3OC3(C)C(C)C3C(Cc4c[nH]c5ccccc45)NC(=O)C23C(=O)CCC(=O)C1
InChIInChI=1S/C29H34N2O4/c1-16-7-6-9-21-26-28(3,35-26)17(2)25-23(14-18-15-30-22-10-5-4-8-20(18)22)31-27(34)29(21,25)24(33)12-11-19(32)13-16/h4-6,8-10,15-17,21,23,25-26,30H,7,11-14H2,1-3H3,(H,31,34)
InChIKeyYGKUXRWMCOUTAL-UHFFFAOYSA-N
XLogP4.14
TPSA91.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1R,4S,5R,7R,9E,11R,12R,14S,15R,16R,17R)-5-hydroxy-17-(1H-indol-3-ylmethyl)-4-methoxy-7,14,15-trimethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,19-dione
CID 98050350
(1R,7E,9S,11E,13R,14S,16R,17S,18R,19S)-19-[1-(1H-indol-3-yl)ethyl]-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone
CID 165365998
(7E,9S,11E,13R,14S,16R,17S,18R,19S)-19-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone
CID 162789536
(1R,7E,9S,11E,13R,14S,16S,17R,18S)-14-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-15-methylidene-19-azatricyclo[11.7.0.01,17]icosa-7,11-diene-2,20-dione
CID 46886856
5,14-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-15-methylidene-19-azatricyclo[11.7.0.01,17]icosa-7,11-diene-2,6,20-trione
CID 162893166
(1R,3E,6R,7E,9S,11E,13R,14S,16R,17S,18R,19S)-19-[(5-bromo-1H-indol-3-yl)methyl]-6-hydroxy-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-3,7,11-triene-2,5,21-trione
CID 53349049
(1R,3S,7R,8S,10R,11E,13S,15E,17R,18S,20R,21S,22R,23S)-10-hydroxy-7-[(2R,3S,4R)-3-hydroxy-4-[(1E,3E)-penta-1,3-dienyl]oxolan-2-yl]-23-(1H-indol-3-ylmethyl)-11,13,20,21-tetramethyl-19-oxa-24-azapentacyclo[15.8.0.01,22.03,8.018,20]pentacosa-5,11,15-triene-2,9,25-trione
CID 139591147
(1R,7Z,9S,11E,13R,14S,16R,17S,18R,19S)-17-ethyl-19-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,16-trimethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone
CID 163054131
(1R,4R,8R,9S,11Z,13R,14S,16R,17S,18R,19S)-6-hydroxy-19-(indol-1-id-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azapentacyclo[11.8.0.01,18.04,8.014,16]henicosa-6,11-diene-2,5,21-trione
CID 162795525
6-hydroxy-19-(indol-1-id-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azapentacyclo[11.8.0.01,18.04,8.014,16]henicosa-6,11-diene-2,5,21-trione
CID 162795524
(1R,4R,8R,9S,11E,13R,14S,16S,17R,18S)-6,14-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-15-methylidene-19-azatetracyclo[11.7.0.01,17.04,8]icosa-6,11-diene-2,5,20-trione
CID 46209792
5-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-7,11,14-triene-2,6,20-trione
CID 163063272

Frequently Asked Questions

What is the IUPAC name of 17-(1H-indol-3-ylmethyl)-7,14,15-trimethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,5,19-trione?
The IUPAC name of 17-(1H-indol-3-ylmethyl)-7,14,15-trimethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,5,19-trione (CID 78410066) is 17-(1H-indol-3-ylmethyl)-7,14,15-trimethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,5,19-trione.
What is the SMILES notation for 17-(1H-indol-3-ylmethyl)-7,14,15-trimethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,5,19-trione?
The canonical SMILES for 17-(1H-indol-3-ylmethyl)-7,14,15-trimethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,5,19-trione is CC1CC=CC2C3OC3(C)C(C)C3C(Cc4c[nH]c5ccccc45)NC(=O)C23C(=O)CCC(=O)C1.
What is the InChIKey of 17-(1H-indol-3-ylmethyl)-7,14,15-trimethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,5,19-trione?
The InChIKey is YGKUXRWMCOUTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O4/c1-16-7-6-9-21-26-28(3,35-26)17(2)25-23(14-18-15-30-22-10-5-4-8-20(18)22)31-27(34)29(21,25)24(33)12-11-19(32)13-16/h4-6,8-10,15-17,21,23,25-26,30H,7,11-14H2,1-3H3,(H,31,34).
What are the key properties of 17-(1H-indol-3-ylmethyl)-7,14,15-trimethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,5,19-trione?
17-(1H-indol-3-ylmethyl)-7,14,15-trimethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,5,19-trione has a molecular weight of 474.60 g/mol, XLogP of 4.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(1H-indol-3-ylmethyl)-7,14,15-trimethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,5,19-trione is sourced from PubChem (CID 78410066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).