2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-6-[2-(1H-indol-3-yl)ethylamino]cyclohexa-2,5-diene-1,4-dione

C31H38N2O2 — CID 11431364

IUPAC2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-6-[2-(1H-indol-3-yl)ethylamino]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=CCC[C@H]2[C@](C)(CC3=CC(=O)C=C(NCCc4c[nH]c5ccccc45)C3=O)[C@@H](C)CC[C@]12C
InChIInChI=1S/C31H38N2O2/c1-20-8-7-11-28-30(20,3)14-12-21(2)31(28,4)18-23-16-24(34)17-27(29(23)35)32-15-13-22-19-33-26-10-6-5-9-25(22)26/h5-6,8-10,16-17,19,21,28,32-33H,7,11-15,18H2,1-4H3/t21-,28+,30+,31+/m0/s1
InChIKeyMKTQANUVGKCBKR-YQBCZVNCSA-N
MW470.66 g/mol
LogP6.45
Rot. Bonds6

About 2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-6-[2-(1H-indol-3-yl)ethylamino]cyclohexa-2,5-diene-1,4-dione

2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-6-[2-(1H-indol-3-yl)ethylamino]cyclohexa-2,5-diene-1,4-dione (PubChem CID 11431364) has the molecular formula C31H38N2O2 and a molecular weight of 470.66 g/mol. Its IUPAC name is 2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-6-[2-(1H-indol-3-yl)ethylamino]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-6-[2-(1H-indol-3-yl)ethylamino]cyclohexa-2,5-diene-1,4-dione
PubChem CID11431364
Molecular FormulaC31H38N2O2
Molecular Weight470.66 g/mol
Exact Mass470.29
IUPAC Name2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-6-[2-(1H-indol-3-yl)ethylamino]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=CCC[C@H]2[C@](C)(CC3=CC(=O)C=C(NCCc4c[nH]c5ccccc45)C3=O)[C@@H](C)CC[C@]12C
InChIInChI=1S/C31H38N2O2/c1-20-8-7-11-28-30(20,3)14-12-21(2)31(28,4)18-23-16-24(34)17-27(29(23)35)32-15-13-22-19-33-26-10-6-5-9-25(22)26/h5-6,8-10,16-17,19,21,28,32-33H,7,11-15,18H2,1-4H3/t21-,28+,30+,31+/m0/s1
InChIKeyMKTQANUVGKCBKR-YQBCZVNCSA-N
XLogP6.45
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.66
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-6-[2-(1H-indol-3-yl)ethylamino]cyclohexa-2,5-diene-1,4-dione with MolForge

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Related Compounds

3-[(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)methyl]-4-hydroxy-5-(3-methylbutylamino)cyclohexa-3,5-diene-1,2-dione
CID 75113934
N-[2-(1H-indol-3-yl)ethyl]cyclopropanesulfonamide
CID 113250435
(1R,4bR,7R,8S,10aS)-8-(1H-indol-3-ylmethyl)-1,4b,7,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-one
CID 163031641
N-[2-(1H-indol-3-yl)ethyl]-2,4,4-trimethylcyclohexan-1-amine
CID 81302824
N-[2-(1H-indol-3-yl)ethyl]-2,2-dimethylcyclohexan-1-amine
CID 79828848
N-(4,4-dimethylcyclohexyl)sulfonyl-3-(1H-indol-3-yl)propanamide
CID 71907529
N-[2-(1H-indol-3-yl)ethyl]-2-oxopiperidine-3-carboxamide
CID 5020167
N-[2-(1H-indol-3-yl)ethyl]-1H-indol-3-amine
CID 91539379
N-[2-(1H-indol-3-yl)ethyl]bicyclo[1.1.1]pentan-1-amine
CID 167072734
N-[2-(1H-indol-3-yl)ethyl]-2,6-dimethylcyclohexan-1-amine
CID 43078792
N-[2-(1H-indol-3-yl)ethyl]-2,4,5-trimethylbenzenesulfonamide
CID 35539650
N-[2-(1H-indol-3-yl)ethyl]-4-propan-2-ylcyclohexan-1-amine
CID 63420547

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-6-[2-(1H-indol-3-yl)ethylamino]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-6-[2-(1H-indol-3-yl)ethylamino]cyclohexa-2,5-diene-1,4-dione (CID 11431364) is 2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-6-[2-(1H-indol-3-yl)ethylamino]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-6-[2-(1H-indol-3-yl)ethylamino]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-6-[2-(1H-indol-3-yl)ethylamino]cyclohexa-2,5-diene-1,4-dione is CC1=CCC[C@H]2[C@](C)(CC3=CC(=O)C=C(NCCc4c[nH]c5ccccc45)C3=O)[C@@H](C)CC[C@]12C.
What is the InChIKey of 2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-6-[2-(1H-indol-3-yl)ethylamino]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is MKTQANUVGKCBKR-YQBCZVNCSA-N. The full InChI is InChI=1S/C31H38N2O2/c1-20-8-7-11-28-30(20,3)14-12-21(2)31(28,4)18-23-16-24(34)17-27(29(23)35)32-15-13-22-19-33-26-10-6-5-9-25(22)26/h5-6,8-10,16-17,19,21,28,32-33H,7,11-15,18H2,1-4H3/t21-,28+,30+,31+/m0/s1.
What are the key properties of 2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-6-[2-(1H-indol-3-yl)ethylamino]cyclohexa-2,5-diene-1,4-dione?
2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-6-[2-(1H-indol-3-yl)ethylamino]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 470.66 g/mol, XLogP of 6.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-6-[2-(1H-indol-3-yl)ethylamino]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 11431364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).