(1S,4S,7S,9S)-16-acetyl-4-(1H-indol-3-ylmethyl)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

C29H30N4O3 — CID 101497170

IUPAC(1S,4S,7S,9S)-16-acetyl-4-(1H-indol-3-ylmethyl)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILESC=CC(C)(C)[C@]12C[C@H]3C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N3[C@H]1N(C(C)=O)c1ccccc12
InChIInChI=1S/C29H30N4O3/c1-5-28(3,4)29-15-24-25(35)31-22(14-18-16-30-21-12-8-6-10-19(18)21)26(36)33(24)27(29)32(17(2)34)23-13-9-7-11-20(23)29/h5-13,16,22,24,27,30H,1,14-15H2,2-4H3,(H,31,35)/t22-,24-,27+,29-/m0/s1
InChIKeyYFVVHZDKGOWDHW-PABBBREUSA-N
MW482.58 g/mol
LogP3.65
Rot. Bonds4

About (1S,4S,7S,9S)-16-acetyl-4-(1H-indol-3-ylmethyl)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

(1S,4S,7S,9S)-16-acetyl-4-(1H-indol-3-ylmethyl)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (PubChem CID 101497170) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is (1S,4S,7S,9S)-16-acetyl-4-(1H-indol-3-ylmethyl)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione.

Molecular Properties

Compound Name(1S,4S,7S,9S)-16-acetyl-4-(1H-indol-3-ylmethyl)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
PubChem CID101497170
Molecular FormulaC29H30N4O3
Molecular Weight482.58 g/mol
Exact Mass482.23
IUPAC Name(1S,4S,7S,9S)-16-acetyl-4-(1H-indol-3-ylmethyl)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILESC=CC(C)(C)[C@]12C[C@H]3C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N3[C@H]1N(C(C)=O)c1ccccc12
InChIInChI=1S/C29H30N4O3/c1-5-28(3,4)29-15-24-25(35)31-22(14-18-16-30-21-12-8-6-10-19(18)21)26(36)33(24)27(29)32(17(2)34)23-13-9-7-11-20(23)29/h5-13,16,22,24,27,30H,1,14-15H2,2-4H3,(H,31,35)/t22-,24-,27+,29-/m0/s1
InChIKeyYFVVHZDKGOWDHW-PABBBREUSA-N
XLogP3.65
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,4S,7S,9S)-16-acetyl-4-(1H-indol-3-ylmethyl)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione with MolForge

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Related Compounds

4-(1H-indol-3-ylmethyl)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 44715433
(1S,12R,15R,23R)-16-acetyl-7-iodo-12-methyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetrazahexacyclo[12.10.0.02,11.04,9.015,23.017,22]tetracosa-2,4(9),5,7,17,19,21-heptaene-10,13-dione
CID 118728871
(3S,6S)-3,6-bis(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 132546652
(1S,4S,7R,9S)-9-hydroxy-16-(2-methylbut-3-en-2-yl)-4-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 163072136
[(1R,4S,7R,9S)-16-acetyl-4-(2-methylpropyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl] acetate
CID 122224247
(3S,6S)-6-benzyl-3-(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 135023125
cyclopropane;5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 143030497
(3S,6S)-3-(1H-indol-3-ylmethyl)-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]piperazine-2,5-dione
CID 26474524
(1S,4R,12S,14S,17R,25S)-12,25-bis(2-methylbut-3-en-2-yl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione
CID 45258468
(5R)-5-(1H-indol-3-ylmethyl)-3-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 2442754
(5S)-1-acetyl-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 56949628
(3'R,9'aS)-3'-(1H-indol-3-ylmethyl)spiro[1,3-dioxane-2,7'-2,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazine]-1',4'-dione
CID 18449071

Frequently Asked Questions

What is the IUPAC name of (1S,4S,7S,9S)-16-acetyl-4-(1H-indol-3-ylmethyl)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The IUPAC name of (1S,4S,7S,9S)-16-acetyl-4-(1H-indol-3-ylmethyl)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (CID 101497170) is (1S,4S,7S,9S)-16-acetyl-4-(1H-indol-3-ylmethyl)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione.
What is the SMILES notation for (1S,4S,7S,9S)-16-acetyl-4-(1H-indol-3-ylmethyl)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The canonical SMILES for (1S,4S,7S,9S)-16-acetyl-4-(1H-indol-3-ylmethyl)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione is C=CC(C)(C)[C@]12C[C@H]3C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N3[C@H]1N(C(C)=O)c1ccccc12.
What is the InChIKey of (1S,4S,7S,9S)-16-acetyl-4-(1H-indol-3-ylmethyl)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The InChIKey is YFVVHZDKGOWDHW-PABBBREUSA-N. The full InChI is InChI=1S/C29H30N4O3/c1-5-28(3,4)29-15-24-25(35)31-22(14-18-16-30-21-12-8-6-10-19(18)21)26(36)33(24)27(29)32(17(2)34)23-13-9-7-11-20(23)29/h5-13,16,22,24,27,30H,1,14-15H2,2-4H3,(H,31,35)/t22-,24-,27+,29-/m0/s1.
What are the key properties of (1S,4S,7S,9S)-16-acetyl-4-(1H-indol-3-ylmethyl)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
(1S,4S,7S,9S)-16-acetyl-4-(1H-indol-3-ylmethyl)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione has a molecular weight of 482.58 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7S,9S)-16-acetyl-4-(1H-indol-3-ylmethyl)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione is sourced from PubChem (CID 101497170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).