N-[[6-[(Z)-3-amino-5-oxohex-3-enyl]-5-chloro-1H-indol-2-yl]methyl]-1-methoxycyclopropane-1-carboxamide

C20H24ClN3O3 — CID 177338080

IUPACN-[[6-[(Z)-3-amino-5-oxohex-3-enyl]-5-chloro-1H-indol-2-yl]methyl]-1-methoxycyclopropane-1-carboxamide
SMILESCOC1(C(=O)NCc2cc3cc(Cl)c(CC/C(N)=C/C(C)=O)cc3[nH]2)CC1
InChIInChI=1S/C20H24ClN3O3/c1-12(25)7-15(22)4-3-13-10-18-14(9-17(13)21)8-16(24-18)11-23-19(26)20(27-2)5-6-20/h7-10,24H,3-6,11,22H2,1-2H3,(H,23,26)/b15-7-
InChIKeyYETLXWHCNXPROW-CHHVJCJISA-N
MW389.88 g/mol
LogP2.98
Rot. Bonds8

About N-[[6-[(Z)-3-amino-5-oxohex-3-enyl]-5-chloro-1H-indol-2-yl]methyl]-1-methoxycyclopropane-1-carboxamide

N-[[6-[(Z)-3-amino-5-oxohex-3-enyl]-5-chloro-1H-indol-2-yl]methyl]-1-methoxycyclopropane-1-carboxamide (PubChem CID 177338080) has the molecular formula C20H24ClN3O3 and a molecular weight of 389.88 g/mol. Its IUPAC name is N-[[6-[(Z)-3-amino-5-oxohex-3-enyl]-5-chloro-1H-indol-2-yl]methyl]-1-methoxycyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[6-[(Z)-3-amino-5-oxohex-3-enyl]-5-chloro-1H-indol-2-yl]methyl]-1-methoxycyclopropane-1-carboxamide
PubChem CID177338080
Molecular FormulaC20H24ClN3O3
Molecular Weight389.88 g/mol
Exact Mass389.15
IUPAC NameN-[[6-[(Z)-3-amino-5-oxohex-3-enyl]-5-chloro-1H-indol-2-yl]methyl]-1-methoxycyclopropane-1-carboxamide
SMILESCOC1(C(=O)NCc2cc3cc(Cl)c(CC/C(N)=C/C(C)=O)cc3[nH]2)CC1
InChIInChI=1S/C20H24ClN3O3/c1-12(25)7-15(22)4-3-13-10-18-14(9-17(13)21)8-16(24-18)11-23-19(26)20(27-2)5-6-20/h7-10,24H,3-6,11,22H2,1-2H3,(H,23,26)/b15-7-
InChIKeyYETLXWHCNXPROW-CHHVJCJISA-N
XLogP2.98
TPSA97.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(5-chloro-6-ethyl-1H-indol-2-yl)methyl]-2-methyloxetane-2-carboxamide
CID 174324497
N-[[5-chloro-6-(2-imidazol-1-ylethyl)-1H-indol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide
CID 171518864
N-[[5-chloro-6-(2-methoxyethoxy)-1H-indol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide
CID 171518927
1-[[5-chloro-6-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]-1H-indol-2-yl]methyl]-3-methylurea
CID 177338113
N-[(5-chloro-6-ethyl-1H-indol-2-yl)methyl]-2-hydroxybutanamide
CID 171518390
N-[(5-chloro-6-methyl-1H-indol-2-yl)methyl]-2-ethyloxolane-2-carboxamide;ethane
CID 171519595
tert-butyl N-[(6-amino-5-chloro-1H-indol-2-yl)methyl]carbamate
CID 171518486
N-[(5-chloro-6-propan-2-yl-1H-indol-2-yl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 171731918
N-[[5-chloro-6-[2-(5-methyl-1,2-oxazol-3-yl)ethenyl]-1H-indol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide
CID 174242736
N-[[5-chloro-6-(1,3-thiazol-4-ylmethylamino)-1H-indol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide
CID 171518941
N-[[5-chloro-6-(2-cyclobutylethoxy)-1H-indol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide
CID 171519626
N-[[6-[(Z)-2,3-diaminoprop-2-enoxy]-1H-indol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide
CID 171519355

Frequently Asked Questions

What is the IUPAC name of N-[[6-[(Z)-3-amino-5-oxohex-3-enyl]-5-chloro-1H-indol-2-yl]methyl]-1-methoxycyclopropane-1-carboxamide?
The IUPAC name of N-[[6-[(Z)-3-amino-5-oxohex-3-enyl]-5-chloro-1H-indol-2-yl]methyl]-1-methoxycyclopropane-1-carboxamide (CID 177338080) is N-[[6-[(Z)-3-amino-5-oxohex-3-enyl]-5-chloro-1H-indol-2-yl]methyl]-1-methoxycyclopropane-1-carboxamide.
What is the SMILES notation for N-[[6-[(Z)-3-amino-5-oxohex-3-enyl]-5-chloro-1H-indol-2-yl]methyl]-1-methoxycyclopropane-1-carboxamide?
The canonical SMILES for N-[[6-[(Z)-3-amino-5-oxohex-3-enyl]-5-chloro-1H-indol-2-yl]methyl]-1-methoxycyclopropane-1-carboxamide is COC1(C(=O)NCc2cc3cc(Cl)c(CC/C(N)=C/C(C)=O)cc3[nH]2)CC1.
What is the InChIKey of N-[[6-[(Z)-3-amino-5-oxohex-3-enyl]-5-chloro-1H-indol-2-yl]methyl]-1-methoxycyclopropane-1-carboxamide?
The InChIKey is YETLXWHCNXPROW-CHHVJCJISA-N. The full InChI is InChI=1S/C20H24ClN3O3/c1-12(25)7-15(22)4-3-13-10-18-14(9-17(13)21)8-16(24-18)11-23-19(26)20(27-2)5-6-20/h7-10,24H,3-6,11,22H2,1-2H3,(H,23,26)/b15-7-.
What are the key properties of N-[[6-[(Z)-3-amino-5-oxohex-3-enyl]-5-chloro-1H-indol-2-yl]methyl]-1-methoxycyclopropane-1-carboxamide?
N-[[6-[(Z)-3-amino-5-oxohex-3-enyl]-5-chloro-1H-indol-2-yl]methyl]-1-methoxycyclopropane-1-carboxamide has a molecular weight of 389.88 g/mol, XLogP of 2.98, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[(Z)-3-amino-5-oxohex-3-enyl]-5-chloro-1H-indol-2-yl]methyl]-1-methoxycyclopropane-1-carboxamide is sourced from PubChem (CID 177338080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).