ethane;4-ethyl-6-methyl-7-propan-2-yl-5H-pyrrolo[2,1-g][1,2,4]triazepine;4-fluoro-2-methyl-1H-indole

C24H33FN4 — CID 142854504

IUPACethane;4-ethyl-6-methyl-7-propan-2-yl-5H-pyrrolo[2,1-g][1,2,4]triazepine;4-fluoro-2-methyl-1H-indole
SMILESCC.CCC1=NC=Nn2cc(C(C)C)c(C)c2C1.Cc1cc2c(F)cccc2[nH]1
InChIInChI=1S/C13H19N3.C9H8FN.C2H6/c1-5-11-6-13-10(4)12(9(2)3)7-16(13)15-8-14-11;1-6-5-7-8(10)3-2-4-9(7)11-6;1-2/h7-9H,5-6H2,1-4H3;2-5,11H,1H3;1-2H3
InChIKeyVRUHPWUEINNRKB-UHFFFAOYSA-N
MW396.55 g/mol
LogP6.76
Rot. Bonds2

About ethane;4-ethyl-6-methyl-7-propan-2-yl-5H-pyrrolo[2,1-g][1,2,4]triazepine;4-fluoro-2-methyl-1H-indole

ethane;4-ethyl-6-methyl-7-propan-2-yl-5H-pyrrolo[2,1-g][1,2,4]triazepine;4-fluoro-2-methyl-1H-indole (PubChem CID 142854504) has the molecular formula C24H33FN4 and a molecular weight of 396.55 g/mol. Its IUPAC name is ethane;4-ethyl-6-methyl-7-propan-2-yl-5H-pyrrolo[2,1-g][1,2,4]triazepine;4-fluoro-2-methyl-1H-indole.

Molecular Properties

Compound Nameethane;4-ethyl-6-methyl-7-propan-2-yl-5H-pyrrolo[2,1-g][1,2,4]triazepine;4-fluoro-2-methyl-1H-indole
PubChem CID142854504
Molecular FormulaC24H33FN4
Molecular Weight396.55 g/mol
Exact Mass396.27
IUPAC Nameethane;4-ethyl-6-methyl-7-propan-2-yl-5H-pyrrolo[2,1-g][1,2,4]triazepine;4-fluoro-2-methyl-1H-indole
SMILESCC.CCC1=NC=Nn2cc(C(C)C)c(C)c2C1.Cc1cc2c(F)cccc2[nH]1
InChIInChI=1S/C13H19N3.C9H8FN.C2H6/c1-5-11-6-13-10(4)12(9(2)3)7-16(13)15-8-14-11;1-6-5-7-8(10)3-2-4-9(7)11-6;1-2/h7-9H,5-6H2,1-4H3;2-5,11H,1H3;1-2H3
InChIKeyVRUHPWUEINNRKB-UHFFFAOYSA-N
XLogP6.76
TPSA45.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.55
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethane;4-ethyl-6-methyl-7-propan-2-yl-5H-pyrrolo[2,1-g][1,2,4]triazepine;4-fluoro-2-methyl-1H-indole with MolForge

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Related Compounds

ethane;4-fluoro-2-methyl-1H-indole
CID 171088115
ethane;4-ethoxy-2-methyl-1H-indole
CID 171088293
4-fluoro-N-methyl-1H-indol-2-amine
CID 143863709
4-fluoro-2-(propan-2-yloxymethyl)-1H-indole
CID 117173426
4-fluoro-2-(2-propan-2-ylpyrimidin-4-yl)-1H-indole
CID 130177595
N-(2-fluoro-2-methylpropyl)-2-methyl-1H-indol-4-amine
CID 83822411
(4-fluoro-1H-indol-2-yl)-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methanone
CID 154795263
4-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-1H-indole-2-carboxamide
CID 109388525
4-(ethoxymethyl)-2-methyl-1H-indole
CID 122222423
4-fluoro-2-methyl-5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine
CID 130179083
[5-(4-fluoro-1H-indol-2-yl)-1-methylpyrrol-2-yl]methanamine
CID 82386365
1-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]cyclopropan-1-ol
CID 117312344

Frequently Asked Questions

What is the IUPAC name of ethane;4-ethyl-6-methyl-7-propan-2-yl-5H-pyrrolo[2,1-g][1,2,4]triazepine;4-fluoro-2-methyl-1H-indole?
The IUPAC name of ethane;4-ethyl-6-methyl-7-propan-2-yl-5H-pyrrolo[2,1-g][1,2,4]triazepine;4-fluoro-2-methyl-1H-indole (CID 142854504) is ethane;4-ethyl-6-methyl-7-propan-2-yl-5H-pyrrolo[2,1-g][1,2,4]triazepine;4-fluoro-2-methyl-1H-indole.
What is the SMILES notation for ethane;4-ethyl-6-methyl-7-propan-2-yl-5H-pyrrolo[2,1-g][1,2,4]triazepine;4-fluoro-2-methyl-1H-indole?
The canonical SMILES for ethane;4-ethyl-6-methyl-7-propan-2-yl-5H-pyrrolo[2,1-g][1,2,4]triazepine;4-fluoro-2-methyl-1H-indole is CC.CCC1=NC=Nn2cc(C(C)C)c(C)c2C1.Cc1cc2c(F)cccc2[nH]1.
What is the InChIKey of ethane;4-ethyl-6-methyl-7-propan-2-yl-5H-pyrrolo[2,1-g][1,2,4]triazepine;4-fluoro-2-methyl-1H-indole?
The InChIKey is VRUHPWUEINNRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3.C9H8FN.C2H6/c1-5-11-6-13-10(4)12(9(2)3)7-16(13)15-8-14-11;1-6-5-7-8(10)3-2-4-9(7)11-6;1-2/h7-9H,5-6H2,1-4H3;2-5,11H,1H3;1-2H3.
What are the key properties of ethane;4-ethyl-6-methyl-7-propan-2-yl-5H-pyrrolo[2,1-g][1,2,4]triazepine;4-fluoro-2-methyl-1H-indole?
ethane;4-ethyl-6-methyl-7-propan-2-yl-5H-pyrrolo[2,1-g][1,2,4]triazepine;4-fluoro-2-methyl-1H-indole has a molecular weight of 396.55 g/mol, XLogP of 6.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-ethyl-6-methyl-7-propan-2-yl-5H-pyrrolo[2,1-g][1,2,4]triazepine;4-fluoro-2-methyl-1H-indole is sourced from PubChem (CID 142854504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).