butane;1-butyl-7-ethoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide;ethane;N-[2-[(2E,4E)-5-fluorohepta-2,4-dien-2-yl]oxyethyl]propan-1-amine

C41H66FN3O3 — CID 143503053

IUPACbutane;1-butyl-7-ethoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide;ethane;N-[2-[(2E,4E)-5-fluorohepta-2,4-dien-2-yl]oxyethyl]propan-1-amine
SMILESCC.CCCC.CCCCn1cc(C(=O)NCc2cccc(C)c2)c2cccc(OCC)c21.CCCNCCO/C(C)=C/C=C(/F)CC
InChIInChI=1S/C23H28N2O2.C12H22FNO.C4H10.C2H6/c1-4-6-13-25-16-20(19-11-8-12-21(22(19)25)27-5-2)23(26)24-15-18-10-7-9-17(3)14-18;1-4-8-14-9-10-15-11(3)6-7-12(13)5-2;1-3-4-2;1-2/h7-12,14,16H,4-6,13,15H2,1-3H3,(H,24,26);6-7,14H,4-5,8-10H2,1-3H3;3-4H2,1-2H3;1-2H3/b;11-6+,12-7+;;
InChIKeyAIIJAZIKSKPDMS-UTIPJLIPSA-N
MW668.00 g/mol
LogP11.08
Rot. Bonds17

About butane;1-butyl-7-ethoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide;ethane;N-[2-[(2E,4E)-5-fluorohepta-2,4-dien-2-yl]oxyethyl]propan-1-amine

butane;1-butyl-7-ethoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide;ethane;N-[2-[(2E,4E)-5-fluorohepta-2,4-dien-2-yl]oxyethyl]propan-1-amine (PubChem CID 143503053) has the molecular formula C41H66FN3O3 and a molecular weight of 668.00 g/mol. Its IUPAC name is butane;1-butyl-7-ethoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide;ethane;N-[2-[(2E,4E)-5-fluorohepta-2,4-dien-2-yl]oxyethyl]propan-1-amine.

Molecular Properties

Compound Namebutane;1-butyl-7-ethoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide;ethane;N-[2-[(2E,4E)-5-fluorohepta-2,4-dien-2-yl]oxyethyl]propan-1-amine
PubChem CID143503053
Molecular FormulaC41H66FN3O3
Molecular Weight668.00 g/mol
Exact Mass667.51
IUPAC Namebutane;1-butyl-7-ethoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide;ethane;N-[2-[(2E,4E)-5-fluorohepta-2,4-dien-2-yl]oxyethyl]propan-1-amine
SMILESCC.CCCC.CCCCn1cc(C(=O)NCc2cccc(C)c2)c2cccc(OCC)c21.CCCNCCO/C(C)=C/C=C(/F)CC
InChIInChI=1S/C23H28N2O2.C12H22FNO.C4H10.C2H6/c1-4-6-13-25-16-20(19-11-8-12-21(22(19)25)27-5-2)23(26)24-15-18-10-7-9-17(3)14-18;1-4-8-14-9-10-15-11(3)6-7-12(13)5-2;1-3-4-2;1-2/h7-12,14,16H,4-6,13,15H2,1-3H3,(H,24,26);6-7,14H,4-5,8-10H2,1-3H3;3-4H2,1-2H3;1-2H3/b;11-6+,12-7+;;
InChIKeyAIIJAZIKSKPDMS-UTIPJLIPSA-N
XLogP11.08
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.00
LogP ≤ 511.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[3-[5-(4-chlorophenoxy)pentyl-propylamino]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide
CID 163461256
N-[2-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]oxyethyl]-N'-[3-(7-methoxy-3-methylindol-1-yl)propyl]-N'-propylethane-1,2-diamine;N-[(3-fluorophenyl)methyl]formamide
CID 143502666
7-methoxy-1-methyl-N-[(3-methylphenyl)methyl]indole-3-carboxamide
CID 143502442
1-(3-chloropropyl)-N-[(3-methylphenyl)methyl]indole-3-carboxamide
CID 58968486
1-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide
CID 58967671
N-[(3-aminophenyl)methyl]-2-ethoxy-5-methylbenzamide
CID 130278867
2-fluoro-3-methyl-N-[(3-methylphenyl)methyl]benzamide
CID 80718612
N-[(3-aminophenyl)methyl]-2-ethoxybenzamide
CID 62499627
1-[3-[(1R,5S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide
CID 58968195
1-[3-[3-[2-(4-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide;ethane
CID 143502866
N-(2-ethoxyphenyl)-2-[(3-methylphenyl)methylamino]acetamide
CID 108996805
1-[3-[(1-benzylpyrrolidin-3-yl)amino]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide
CID 58967931

Frequently Asked Questions

What is the IUPAC name of butane;1-butyl-7-ethoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide;ethane;N-[2-[(2E,4E)-5-fluorohepta-2,4-dien-2-yl]oxyethyl]propan-1-amine?
The IUPAC name of butane;1-butyl-7-ethoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide;ethane;N-[2-[(2E,4E)-5-fluorohepta-2,4-dien-2-yl]oxyethyl]propan-1-amine (CID 143503053) is butane;1-butyl-7-ethoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide;ethane;N-[2-[(2E,4E)-5-fluorohepta-2,4-dien-2-yl]oxyethyl]propan-1-amine.
What is the SMILES notation for butane;1-butyl-7-ethoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide;ethane;N-[2-[(2E,4E)-5-fluorohepta-2,4-dien-2-yl]oxyethyl]propan-1-amine?
The canonical SMILES for butane;1-butyl-7-ethoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide;ethane;N-[2-[(2E,4E)-5-fluorohepta-2,4-dien-2-yl]oxyethyl]propan-1-amine is CC.CCCC.CCCCn1cc(C(=O)NCc2cccc(C)c2)c2cccc(OCC)c21.CCCNCCO/C(C)=C/C=C(/F)CC.
What is the InChIKey of butane;1-butyl-7-ethoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide;ethane;N-[2-[(2E,4E)-5-fluorohepta-2,4-dien-2-yl]oxyethyl]propan-1-amine?
The InChIKey is AIIJAZIKSKPDMS-UTIPJLIPSA-N. The full InChI is InChI=1S/C23H28N2O2.C12H22FNO.C4H10.C2H6/c1-4-6-13-25-16-20(19-11-8-12-21(22(19)25)27-5-2)23(26)24-15-18-10-7-9-17(3)14-18;1-4-8-14-9-10-15-11(3)6-7-12(13)5-2;1-3-4-2;1-2/h7-12,14,16H,4-6,13,15H2,1-3H3,(H,24,26);6-7,14H,4-5,8-10H2,1-3H3;3-4H2,1-2H3;1-2H3/b;11-6+,12-7+;;.
What are the key properties of butane;1-butyl-7-ethoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide;ethane;N-[2-[(2E,4E)-5-fluorohepta-2,4-dien-2-yl]oxyethyl]propan-1-amine?
butane;1-butyl-7-ethoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide;ethane;N-[2-[(2E,4E)-5-fluorohepta-2,4-dien-2-yl]oxyethyl]propan-1-amine has a molecular weight of 668.00 g/mol, XLogP of 11.08, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane;1-butyl-7-ethoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide;ethane;N-[2-[(2E,4E)-5-fluorohepta-2,4-dien-2-yl]oxyethyl]propan-1-amine is sourced from PubChem (CID 143503053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).