[2-ethyl-9-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]pyrido[2,3-b]indol-3-yl]-(4-methoxyphenyl)methanone

C31H32N2O2 — CID 11202117

IUPAC[2-ethyl-9-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]pyrido[2,3-b]indol-3-yl]-(4-methoxyphenyl)methanone
SMILESC=C(C)C1CC=C(Cn2c3ccccc3c3cc(C(=O)c4ccc(OC)cc4)c(CC)nc32)CC1
InChIInChI=1S/C31H32N2O2/c1-5-28-27(30(34)23-14-16-24(35-4)17-15-23)18-26-25-8-6-7-9-29(25)33(31(26)32-28)19-21-10-12-22(13-11-21)20(2)3/h6-10,14-18,22H,2,5,11-13,19H2,1,3-4H3
InChIKeyREFULHJOMHIBTB-UHFFFAOYSA-N
MW464.61 g/mol
LogP7.29
Rot. Bonds7

About [2-ethyl-9-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]pyrido[2,3-b]indol-3-yl]-(4-methoxyphenyl)methanone

[2-ethyl-9-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]pyrido[2,3-b]indol-3-yl]-(4-methoxyphenyl)methanone (PubChem CID 11202117) has the molecular formula C31H32N2O2 and a molecular weight of 464.61 g/mol. Its IUPAC name is [2-ethyl-9-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]pyrido[2,3-b]indol-3-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[2-ethyl-9-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]pyrido[2,3-b]indol-3-yl]-(4-methoxyphenyl)methanone
PubChem CID11202117
Molecular FormulaC31H32N2O2
Molecular Weight464.61 g/mol
Exact Mass464.25
IUPAC Name[2-ethyl-9-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]pyrido[2,3-b]indol-3-yl]-(4-methoxyphenyl)methanone
SMILESC=C(C)C1CC=C(Cn2c3ccccc3c3cc(C(=O)c4ccc(OC)cc4)c(CC)nc32)CC1
InChIInChI=1S/C31H32N2O2/c1-5-28-27(30(34)23-14-16-24(35-4)17-15-23)18-26-25-8-6-7-9-29(25)33(31(26)32-28)19-21-10-12-22(13-11-21)20(2)3/h6-10,14-18,22H,2,5,11-13,19H2,1,3-4H3
InChIKeyREFULHJOMHIBTB-UHFFFAOYSA-N
XLogP7.29
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-ethyl-9-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]pyrido[2,3-b]indol-3-yl]-(4-methoxyphenyl)methanone with MolForge

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Related Compounds

(9-benzyl-2-ethylpyrido[2,3-b]indol-3-yl)-(4-bromophenyl)methanone
CID 15500836
N-[1-(4-methoxyphenyl)propan-2-yl]-2-[(4-prop-1-en-2-ylcyclohexen-1-yl)methylamino]acetamide
CID 100930228
[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2-methoxybenzoate
CID 101152308
4-methoxy-N-(2-methoxyethyl)-2-[1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidin-4-yl]oxybenzamide
CID 25458744
(4-methoxyphenyl)-[3-methyl-1-(oxiran-2-ylmethyl)indol-2-yl]methanone
CID 3771354
(1-ethyl-2-methylindol-3-yl)-(4-methoxyphenyl)methanone
CID 71679096
(E)-1-(4-methoxyphenyl)-3-[2-[(E)-1-morpholin-4-ylpropylideneamino]-1-(4-prop-1-en-2-ylcyclohexen-1-yl)indol-3-yl]prop-2-en-1-one
CID 135060524
(4-methoxyphenyl)-(2-propan-2-ylphenyl)methanone
CID 23404431
ethyl 9-benzyl-2-piperidin-1-ylpyrido[2,3-b]indole-3-carboxylate
CID 57229550
2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]acetamide
CID 11035569
(4-methoxyphenyl)-[(3R)-3-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]methanone
CID 122219331
(2-iodophenyl)-(4-methoxyphenyl)methanone
CID 43160499

Frequently Asked Questions

What is the IUPAC name of [2-ethyl-9-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]pyrido[2,3-b]indol-3-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [2-ethyl-9-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]pyrido[2,3-b]indol-3-yl]-(4-methoxyphenyl)methanone (CID 11202117) is [2-ethyl-9-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]pyrido[2,3-b]indol-3-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [2-ethyl-9-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]pyrido[2,3-b]indol-3-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [2-ethyl-9-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]pyrido[2,3-b]indol-3-yl]-(4-methoxyphenyl)methanone is C=C(C)C1CC=C(Cn2c3ccccc3c3cc(C(=O)c4ccc(OC)cc4)c(CC)nc32)CC1.
What is the InChIKey of [2-ethyl-9-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]pyrido[2,3-b]indol-3-yl]-(4-methoxyphenyl)methanone?
The InChIKey is REFULHJOMHIBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O2/c1-5-28-27(30(34)23-14-16-24(35-4)17-15-23)18-26-25-8-6-7-9-29(25)33(31(26)32-28)19-21-10-12-22(13-11-21)20(2)3/h6-10,14-18,22H,2,5,11-13,19H2,1,3-4H3.
What are the key properties of [2-ethyl-9-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]pyrido[2,3-b]indol-3-yl]-(4-methoxyphenyl)methanone?
[2-ethyl-9-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]pyrido[2,3-b]indol-3-yl]-(4-methoxyphenyl)methanone has a molecular weight of 464.61 g/mol, XLogP of 7.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-9-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]pyrido[2,3-b]indol-3-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 11202117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).