N-[[4-[(Z)-1-amino-3-methyliminoprop-1-enyl]-6,7-dichloro-1-methyl-2-propylindol-3-yl]methyl]-2-hydroxyacetamide;ethane

C21H30Cl2N4O2 — CID 169147887

IUPACN-[[4-[(Z)-1-amino-3-methyliminoprop-1-enyl]-6,7-dichloro-1-methyl-2-propylindol-3-yl]methyl]-2-hydroxyacetamide;ethane
SMILESCC.CCCc1c(CNC(=O)CO)c2c(/C(N)=C/C=N/C)cc(Cl)c(Cl)c2n1C
InChIInChI=1S/C19H24Cl2N4O2.C2H6/c1-4-5-15-12(9-24-16(27)10-26)17-11(14(22)6-7-23-2)8-13(20)18(21)19(17)25(15)3;1-2/h6-8,26H,4-5,9-10,22H2,1-3H3,(H,24,27);1-2H3/b14-6-,23-7+;
InChIKeyRLMNCVMOIWWKDI-DVRVEOSWSA-N
MW441.40 g/mol
LogP4.07
Rot. Bonds7

About N-[[4-[(Z)-1-amino-3-methyliminoprop-1-enyl]-6,7-dichloro-1-methyl-2-propylindol-3-yl]methyl]-2-hydroxyacetamide;ethane

N-[[4-[(Z)-1-amino-3-methyliminoprop-1-enyl]-6,7-dichloro-1-methyl-2-propylindol-3-yl]methyl]-2-hydroxyacetamide;ethane (PubChem CID 169147887) has the molecular formula C21H30Cl2N4O2 and a molecular weight of 441.40 g/mol. Its IUPAC name is N-[[4-[(Z)-1-amino-3-methyliminoprop-1-enyl]-6,7-dichloro-1-methyl-2-propylindol-3-yl]methyl]-2-hydroxyacetamide;ethane.

Molecular Properties

Compound NameN-[[4-[(Z)-1-amino-3-methyliminoprop-1-enyl]-6,7-dichloro-1-methyl-2-propylindol-3-yl]methyl]-2-hydroxyacetamide;ethane
PubChem CID169147887
Molecular FormulaC21H30Cl2N4O2
Molecular Weight441.40 g/mol
Exact Mass440.17
IUPAC NameN-[[4-[(Z)-1-amino-3-methyliminoprop-1-enyl]-6,7-dichloro-1-methyl-2-propylindol-3-yl]methyl]-2-hydroxyacetamide;ethane
SMILESCC.CCCc1c(CNC(=O)CO)c2c(/C(N)=C/C=N/C)cc(Cl)c(Cl)c2n1C
InChIInChI=1S/C19H24Cl2N4O2.C2H6/c1-4-5-15-12(9-24-16(27)10-26)17-11(14(22)6-7-23-2)8-13(20)18(21)19(17)25(15)3;1-2/h6-8,26H,4-5,9-10,22H2,1-3H3,(H,24,27);1-2H3/b14-6-,23-7+;
InChIKeyRLMNCVMOIWWKDI-DVRVEOSWSA-N
XLogP4.07
TPSA92.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(s)-1-(6,7-Dichloro-1-methyl-1,3,4,5-tetrahydro-2h-pyrido[4,3-b]indol-2-yl)-2-methoxyethan-1-one
CID 170666990
cGAS inhibitor TDI007635
CID 139387817
1-(6,7-Dichloro-9-(1-methyl-1H-pyrazol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2(5H)-yl)-2-hydroxyethanone
CID 139388865
1-[6,7-dichloro-9b-(1H-indol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 166630700
1-[6,7-dichloro-9b-(6-chloro-1H-indol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 166632999
1-(6,7-Dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methoxyethanone
CID 139388841
(r)-1-(6,7-Dichloro-1-methyl-1,3,4,5-tetrahydro-2h-pyrido[4,3-b]indol-2-yl)-2-methoxyethan-1-one
CID 170666968
1-[(3R)-6,7-dichloro-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
CID 163227271
1-[(3S)-6,7-dichloro-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
CID 170666972
US20230391786, Example 133
CID 170795233
US20230391786, Example 237
CID 170795260
cGAS-IN-2
CID 171034419

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(Z)-1-amino-3-methyliminoprop-1-enyl]-6,7-dichloro-1-methyl-2-propylindol-3-yl]methyl]-2-hydroxyacetamide;ethane?
The IUPAC name of N-[[4-[(Z)-1-amino-3-methyliminoprop-1-enyl]-6,7-dichloro-1-methyl-2-propylindol-3-yl]methyl]-2-hydroxyacetamide;ethane (CID 169147887) is N-[[4-[(Z)-1-amino-3-methyliminoprop-1-enyl]-6,7-dichloro-1-methyl-2-propylindol-3-yl]methyl]-2-hydroxyacetamide;ethane.
What is the SMILES notation for N-[[4-[(Z)-1-amino-3-methyliminoprop-1-enyl]-6,7-dichloro-1-methyl-2-propylindol-3-yl]methyl]-2-hydroxyacetamide;ethane?
The canonical SMILES for N-[[4-[(Z)-1-amino-3-methyliminoprop-1-enyl]-6,7-dichloro-1-methyl-2-propylindol-3-yl]methyl]-2-hydroxyacetamide;ethane is CC.CCCc1c(CNC(=O)CO)c2c(/C(N)=C/C=N/C)cc(Cl)c(Cl)c2n1C.
What is the InChIKey of N-[[4-[(Z)-1-amino-3-methyliminoprop-1-enyl]-6,7-dichloro-1-methyl-2-propylindol-3-yl]methyl]-2-hydroxyacetamide;ethane?
The InChIKey is RLMNCVMOIWWKDI-DVRVEOSWSA-N. The full InChI is InChI=1S/C19H24Cl2N4O2.C2H6/c1-4-5-15-12(9-24-16(27)10-26)17-11(14(22)6-7-23-2)8-13(20)18(21)19(17)25(15)3;1-2/h6-8,26H,4-5,9-10,22H2,1-3H3,(H,24,27);1-2H3/b14-6-,23-7+;.
What are the key properties of N-[[4-[(Z)-1-amino-3-methyliminoprop-1-enyl]-6,7-dichloro-1-methyl-2-propylindol-3-yl]methyl]-2-hydroxyacetamide;ethane?
N-[[4-[(Z)-1-amino-3-methyliminoprop-1-enyl]-6,7-dichloro-1-methyl-2-propylindol-3-yl]methyl]-2-hydroxyacetamide;ethane has a molecular weight of 441.40 g/mol, XLogP of 4.07, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(Z)-1-amino-3-methyliminoprop-1-enyl]-6,7-dichloro-1-methyl-2-propylindol-3-yl]methyl]-2-hydroxyacetamide;ethane is sourced from PubChem (CID 169147887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).