3-amino-4-(2-methyl-7-morpholin-4-yl-1H-indol-3-yl)but-1-en-2-ol;ethane

C21H35N3O2 — CID 145142369

IUPAC3-amino-4-(2-methyl-7-morpholin-4-yl-1H-indol-3-yl)but-1-en-2-ol;ethane
SMILESC=C(O)C(N)Cc1c(C)[nH]c2c(N3CCOCC3)cccc12.CC.CC
InChIInChI=1S/C17H23N3O2.2C2H6/c1-11-14(10-15(18)12(2)21)13-4-3-5-16(17(13)19-11)20-6-8-22-9-7-20;2*1-2/h3-5,15,19,21H,2,6-10,18H2,1H3;2*1-2H3
InChIKeyXTESFDZXPJFDKV-UHFFFAOYSA-N
MW361.53 g/mol
LogP4.31
Rot. Bonds4

About 3-amino-4-(2-methyl-7-morpholin-4-yl-1H-indol-3-yl)but-1-en-2-ol;ethane

3-amino-4-(2-methyl-7-morpholin-4-yl-1H-indol-3-yl)but-1-en-2-ol;ethane (PubChem CID 145142369) has the molecular formula C21H35N3O2 and a molecular weight of 361.53 g/mol. Its IUPAC name is 3-amino-4-(2-methyl-7-morpholin-4-yl-1H-indol-3-yl)but-1-en-2-ol;ethane.

Molecular Properties

Compound Name3-amino-4-(2-methyl-7-morpholin-4-yl-1H-indol-3-yl)but-1-en-2-ol;ethane
PubChem CID145142369
Molecular FormulaC21H35N3O2
Molecular Weight361.53 g/mol
Exact Mass361.27
IUPAC Name3-amino-4-(2-methyl-7-morpholin-4-yl-1H-indol-3-yl)but-1-en-2-ol;ethane
SMILESC=C(O)C(N)Cc1c(C)[nH]c2c(N3CCOCC3)cccc12.CC.CC
InChIInChI=1S/C17H23N3O2.2C2H6/c1-11-14(10-15(18)12(2)21)13-4-3-5-16(17(13)19-11)20-6-8-22-9-7-20;2*1-2/h3-5,15,19,21H,2,6-10,18H2,1H3;2*1-2H3
InChIKeyXTESFDZXPJFDKV-UHFFFAOYSA-N
XLogP4.31
TPSA74.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-(2-methyl-5-morpholin-4-yl-1H-indol-3-yl)but-1-en-2-ol;ethane
CID 145142320
3-amino-4-(1,2-dimethylindol-3-yl)but-1-en-2-ol;ethane
CID 153346442
2-amino-3-(2-morpholin-4-ylphenyl)propanoic acid
CID 23510312
1-(2-morpholin-4-ylphenyl)propan-2-ol
CID 83674895
1-(2-chloro-6-morpholin-4-ylphenyl)butan-2-amine
CID 55234857
1-[2-chloro-6-(1,4-oxazepan-4-yl)phenyl]butan-2-amine
CID 55236034
(2S)-3-morpholin-4-yl-1-phenylbut-3-en-2-amine
CID 142041187
1-[3-methyl-4-(1,4-oxazepan-4-yl)phenyl]propan-2-amine
CID 63795228
2-amino-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]-3-phenylpropanamide;dihydrochloride
CID 119836433
4-[3-(2-methyl-1H-indol-3-yl)propyl]morpholine
CID 170870878
1-[2-fluoro-6-(1,4-oxazepan-4-yl)phenyl]ethanamine
CID 62974495
4-[2-(2-methylphenyl)phenyl]morpholine
CID 173334171

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-methyl-7-morpholin-4-yl-1H-indol-3-yl)but-1-en-2-ol;ethane?
The IUPAC name of 3-amino-4-(2-methyl-7-morpholin-4-yl-1H-indol-3-yl)but-1-en-2-ol;ethane (CID 145142369) is 3-amino-4-(2-methyl-7-morpholin-4-yl-1H-indol-3-yl)but-1-en-2-ol;ethane.
What is the SMILES notation for 3-amino-4-(2-methyl-7-morpholin-4-yl-1H-indol-3-yl)but-1-en-2-ol;ethane?
The canonical SMILES for 3-amino-4-(2-methyl-7-morpholin-4-yl-1H-indol-3-yl)but-1-en-2-ol;ethane is C=C(O)C(N)Cc1c(C)[nH]c2c(N3CCOCC3)cccc12.CC.CC.
What is the InChIKey of 3-amino-4-(2-methyl-7-morpholin-4-yl-1H-indol-3-yl)but-1-en-2-ol;ethane?
The InChIKey is XTESFDZXPJFDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2.2C2H6/c1-11-14(10-15(18)12(2)21)13-4-3-5-16(17(13)19-11)20-6-8-22-9-7-20;2*1-2/h3-5,15,19,21H,2,6-10,18H2,1H3;2*1-2H3.
What are the key properties of 3-amino-4-(2-methyl-7-morpholin-4-yl-1H-indol-3-yl)but-1-en-2-ol;ethane?
3-amino-4-(2-methyl-7-morpholin-4-yl-1H-indol-3-yl)but-1-en-2-ol;ethane has a molecular weight of 361.53 g/mol, XLogP of 4.31, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-methyl-7-morpholin-4-yl-1H-indol-3-yl)but-1-en-2-ol;ethane is sourced from PubChem (CID 145142369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).