cyclopropane;[3-ethyl-5-fluoro-3-[2-[methyl(propyl)amino]ethyl]-2H-indol-1-yl]-(3-nitrophenyl)methanone

C26H34FN3O3 — CID 143074143

IUPACcyclopropane;[3-ethyl-5-fluoro-3-[2-[methyl(propyl)amino]ethyl]-2H-indol-1-yl]-(3-nitrophenyl)methanone
SMILESC1CC1.CCCN(C)CCC1(CC)CN(C(=O)c2cccc([N+](=O)[O-])c2)c2ccc(F)cc21
InChIInChI=1S/C23H28FN3O3.C3H6/c1-4-12-25(3)13-11-23(5-2)16-26(21-10-9-18(24)15-20(21)23)22(28)17-7-6-8-19(14-17)27(29)30;1-2-3-1/h6-10,14-15H,4-5,11-13,16H2,1-3H3;1-3H2
InChIKeyMJWKPTURRYTMAB-UHFFFAOYSA-N
MW455.57 g/mol
LogP5.94
Rot. Bonds8

About cyclopropane;[3-ethyl-5-fluoro-3-[2-[methyl(propyl)amino]ethyl]-2H-indol-1-yl]-(3-nitrophenyl)methanone

cyclopropane;[3-ethyl-5-fluoro-3-[2-[methyl(propyl)amino]ethyl]-2H-indol-1-yl]-(3-nitrophenyl)methanone (PubChem CID 143074143) has the molecular formula C26H34FN3O3 and a molecular weight of 455.57 g/mol. Its IUPAC name is cyclopropane;[3-ethyl-5-fluoro-3-[2-[methyl(propyl)amino]ethyl]-2H-indol-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Namecyclopropane;[3-ethyl-5-fluoro-3-[2-[methyl(propyl)amino]ethyl]-2H-indol-1-yl]-(3-nitrophenyl)methanone
PubChem CID143074143
Molecular FormulaC26H34FN3O3
Molecular Weight455.57 g/mol
Exact Mass455.26
IUPAC Namecyclopropane;[3-ethyl-5-fluoro-3-[2-[methyl(propyl)amino]ethyl]-2H-indol-1-yl]-(3-nitrophenyl)methanone
SMILESC1CC1.CCCN(C)CCC1(CC)CN(C(=O)c2cccc([N+](=O)[O-])c2)c2ccc(F)cc21
InChIInChI=1S/C23H28FN3O3.C3H6/c1-4-12-25(3)13-11-23(5-2)16-26(21-10-9-18(24)15-20(21)23)22(28)17-7-6-8-19(14-17)27(29)30;1-2-3-1/h6-10,14-15H,4-5,11-13,16H2,1-3H3;1-3H2
InChIKeyMJWKPTURRYTMAB-UHFFFAOYSA-N
XLogP5.94
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.57
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;N-[2-[3-ethyl-1-(3-nitrobenzoyl)-2H-indol-3-yl]ethyl]-2-methylprop-2-enamide;(E)-2-nitropent-2-ene
CID 143074271
1,5-diethyl-3,7-bis(3-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 1421177
(1'-butyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-(4-nitrophenyl)methanone;ethane
CID 143399570
cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484
(3,4-dihydroxypyrrolidin-1-yl)-(3-nitrophenyl)methanone
CID 106671637
[1'-(cyclopropylmethyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-(3-fluorophenyl)methanone
CID 59003926
N,N-dimethyl-2-(3-nitrophenyl)-2-oxoacetamide
CID 146170231
N,N-dimethyl-4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3877111
ethyl (3R)-1-(3-nitrobenzoyl)piperidine-3-carboxylate
CID 7037159
3-methyl-1-(3-nitrobenzoyl)piperidine-3-carboxylic acid
CID 63133702
2-(dimethylamino)-1-(3-nitrophenyl)ethanone
CID 43219662
N-methoxy-N-methyl-3-(6-nitro-2,3-dihydroindole-1-carbonyl)benzenesulfonamide
CID 37161571

Frequently Asked Questions

What is the IUPAC name of cyclopropane;[3-ethyl-5-fluoro-3-[2-[methyl(propyl)amino]ethyl]-2H-indol-1-yl]-(3-nitrophenyl)methanone?
The IUPAC name of cyclopropane;[3-ethyl-5-fluoro-3-[2-[methyl(propyl)amino]ethyl]-2H-indol-1-yl]-(3-nitrophenyl)methanone (CID 143074143) is cyclopropane;[3-ethyl-5-fluoro-3-[2-[methyl(propyl)amino]ethyl]-2H-indol-1-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for cyclopropane;[3-ethyl-5-fluoro-3-[2-[methyl(propyl)amino]ethyl]-2H-indol-1-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for cyclopropane;[3-ethyl-5-fluoro-3-[2-[methyl(propyl)amino]ethyl]-2H-indol-1-yl]-(3-nitrophenyl)methanone is C1CC1.CCCN(C)CCC1(CC)CN(C(=O)c2cccc([N+](=O)[O-])c2)c2ccc(F)cc21.
What is the InChIKey of cyclopropane;[3-ethyl-5-fluoro-3-[2-[methyl(propyl)amino]ethyl]-2H-indol-1-yl]-(3-nitrophenyl)methanone?
The InChIKey is MJWKPTURRYTMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O3.C3H6/c1-4-12-25(3)13-11-23(5-2)16-26(21-10-9-18(24)15-20(21)23)22(28)17-7-6-8-19(14-17)27(29)30;1-2-3-1/h6-10,14-15H,4-5,11-13,16H2,1-3H3;1-3H2.
What are the key properties of cyclopropane;[3-ethyl-5-fluoro-3-[2-[methyl(propyl)amino]ethyl]-2H-indol-1-yl]-(3-nitrophenyl)methanone?
cyclopropane;[3-ethyl-5-fluoro-3-[2-[methyl(propyl)amino]ethyl]-2H-indol-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 455.57 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropane;[3-ethyl-5-fluoro-3-[2-[methyl(propyl)amino]ethyl]-2H-indol-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 143074143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).