acetic acid;ethane;4-(3-heptanimidoylindol-1-yl)aniline

C25H35N3O2 — CID 145376529

IUPACacetic acid;ethane;4-(3-heptanimidoylindol-1-yl)aniline
SMILESCC.CC(=O)O.[H]/N=C(\CCCCCC)c1cn(-c2ccc(N)cc2)c2ccccc12
InChIInChI=1S/C21H25N3.C2H4O2.C2H6/c1-2-3-4-5-9-20(23)19-15-24(17-13-11-16(22)12-14-17)21-10-7-6-8-18(19)21;1-2(3)4;1-2/h6-8,10-15,23H,2-5,9,22H2,1H3;1H3,(H,3,4);1-2H3/b23-20+;;
InChIKeyDZIRGHYPSKRFPM-JBKNFAMTSA-N
MW409.57 g/mol
LogP6.67
Rot. Bonds7

About acetic acid;ethane;4-(3-heptanimidoylindol-1-yl)aniline

acetic acid;ethane;4-(3-heptanimidoylindol-1-yl)aniline (PubChem CID 145376529) has the molecular formula C25H35N3O2 and a molecular weight of 409.57 g/mol. Its IUPAC name is acetic acid;ethane;4-(3-heptanimidoylindol-1-yl)aniline.

Molecular Properties

Compound Nameacetic acid;ethane;4-(3-heptanimidoylindol-1-yl)aniline
PubChem CID145376529
Molecular FormulaC25H35N3O2
Molecular Weight409.57 g/mol
Exact Mass409.27
IUPAC Nameacetic acid;ethane;4-(3-heptanimidoylindol-1-yl)aniline
SMILESCC.CC(=O)O.[H]/N=C(\CCCCCC)c1cn(-c2ccc(N)cc2)c2ccccc12
InChIInChI=1S/C21H25N3.C2H4O2.C2H6/c1-2-3-4-5-9-20(23)19-15-24(17-13-11-16(22)12-14-17)21-10-7-6-8-18(19)21;1-2(3)4;1-2/h6-8,10-15,23H,2-5,9,22H2,1H3;1H3,(H,3,4);1-2H3/b23-20+;;
InChIKeyDZIRGHYPSKRFPM-JBKNFAMTSA-N
XLogP6.67
TPSA92.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[(E)-[1-[1-(4-aminophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] propanoate
CID 144937941
[4-(3-ethanimidoylindol-1-yl)phenyl]-phenylmethanone
CID 144937847
phenyl-(1-phenylindol-3-yl)methanimine;propanoic acid
CID 144937942
[(E)-[1-[1-(2-acetylphenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate
CID 129223384
[(E)-1-[3-[3-[(E)-N-acetyloxy-C-hexylcarbonimidoyl]indol-1-yl]phenyl]ethylideneamino] acetate
CID 145280229
[(E)-1-(1-thiophen-2-ylindol-3-yl)heptylideneamino] acetate
CID 126609661
1-(1-methylindol-3-yl)octan-1-one
CID 43340220
4-(3-acetyl-5-aminoindol-1-yl)benzoic acid
CID 67112550
acetic acid;9-ethylcarbazol-3-amine
CID 68649355
2-methylhex-1-ene;N-[1-(1-phenylindol-3-yl)ethenyl]butan-1-amine
CID 176553625
[(E)-1-[1-[4-[(Z)-N-acetyloxy-C-pyrimidin-4-ylcarbonimidoyl]phenyl]indol-3-yl]heptylideneamino] acetate
CID 145280176
2-(3-ethanimidoylindol-1-yl)benzonitrile;propanoic acid
CID 145261087

Frequently Asked Questions

What is the IUPAC name of acetic acid;ethane;4-(3-heptanimidoylindol-1-yl)aniline?
The IUPAC name of acetic acid;ethane;4-(3-heptanimidoylindol-1-yl)aniline (CID 145376529) is acetic acid;ethane;4-(3-heptanimidoylindol-1-yl)aniline.
What is the SMILES notation for acetic acid;ethane;4-(3-heptanimidoylindol-1-yl)aniline?
The canonical SMILES for acetic acid;ethane;4-(3-heptanimidoylindol-1-yl)aniline is CC.CC(=O)O.[H]/N=C(\CCCCCC)c1cn(-c2ccc(N)cc2)c2ccccc12.
What is the InChIKey of acetic acid;ethane;4-(3-heptanimidoylindol-1-yl)aniline?
The InChIKey is DZIRGHYPSKRFPM-JBKNFAMTSA-N. The full InChI is InChI=1S/C21H25N3.C2H4O2.C2H6/c1-2-3-4-5-9-20(23)19-15-24(17-13-11-16(22)12-14-17)21-10-7-6-8-18(19)21;1-2(3)4;1-2/h6-8,10-15,23H,2-5,9,22H2,1H3;1H3,(H,3,4);1-2H3/b23-20+;;.
What are the key properties of acetic acid;ethane;4-(3-heptanimidoylindol-1-yl)aniline?
acetic acid;ethane;4-(3-heptanimidoylindol-1-yl)aniline has a molecular weight of 409.57 g/mol, XLogP of 6.67, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethane;4-(3-heptanimidoylindol-1-yl)aniline is sourced from PubChem (CID 145376529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).