N-hex-5-ynyl-1-prop-2-enoylindole-4-carboxamide

C18H18N2O2 — CID 171403791

IUPACN-hex-5-ynyl-1-prop-2-enoylindole-4-carboxamide
SMILESC#CCCCCNC(=O)c1cccc2c1ccn2C(=O)C=C
InChIInChI=1S/C18H18N2O2/c1-3-5-6-7-12-19-18(22)15-9-8-10-16-14(15)11-13-20(16)17(21)4-2/h1,4,8-11,13H,2,5-7,12H2,(H,19,22)
InChIKeyUNEYKTYYTPAXQO-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.00
Rot. Bonds6

About N-hex-5-ynyl-1-prop-2-enoylindole-4-carboxamide

N-hex-5-ynyl-1-prop-2-enoylindole-4-carboxamide (PubChem CID 171403791) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is N-hex-5-ynyl-1-prop-2-enoylindole-4-carboxamide.

Molecular Properties

Compound NameN-hex-5-ynyl-1-prop-2-enoylindole-4-carboxamide
PubChem CID171403791
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC NameN-hex-5-ynyl-1-prop-2-enoylindole-4-carboxamide
SMILESC#CCCCCNC(=O)c1cccc2c1ccn2C(=O)C=C
InChIInChI=1S/C18H18N2O2/c1-3-5-6-7-12-19-18(22)15-9-8-10-16-14(15)11-13-20(16)17(21)4-2/h1,4,8-11,13H,2,5-7,12H2,(H,19,22)
InChIKeyUNEYKTYYTPAXQO-UHFFFAOYSA-N
XLogP3.00
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-hex-5-ynylnaphthalene-1-carboxamide
CID 103757850
N-hex-5-ynyl-2-(1-prop-2-enoylindol-6-yl)oxyacetamide
CID 171403797
3-amino-N-hex-5-ynyl-2-hydroxybenzamide
CID 114158327
N-hex-5-ynyl-2-iodobenzamide
CID 103758134
2-chloro-3-fluoro-N-hex-5-ynylbenzamide
CID 103757958
3-amino-2-bromo-N-pent-4-ynylbenzamide
CID 106219842
3-amino-2-hydroxy-N-pent-4-ynylbenzamide
CID 106219804
1-(4-propan-2-ylindol-1-yl)prop-2-en-1-one
CID 139528285
2-iodo-N-pent-4-ynylbenzamide
CID 103709110
2-chloro-3-fluoro-N-pent-4-ynylbenzamide
CID 103708843
N-hex-5-ynyl-1-benzofuran-3-carboxamide
CID 103757829
2-ethyl-N-pent-4-ynylbenzamide
CID 103816602

Frequently Asked Questions

What is the IUPAC name of N-hex-5-ynyl-1-prop-2-enoylindole-4-carboxamide?
The IUPAC name of N-hex-5-ynyl-1-prop-2-enoylindole-4-carboxamide (CID 171403791) is N-hex-5-ynyl-1-prop-2-enoylindole-4-carboxamide.
What is the SMILES notation for N-hex-5-ynyl-1-prop-2-enoylindole-4-carboxamide?
The canonical SMILES for N-hex-5-ynyl-1-prop-2-enoylindole-4-carboxamide is C#CCCCCNC(=O)c1cccc2c1ccn2C(=O)C=C.
What is the InChIKey of N-hex-5-ynyl-1-prop-2-enoylindole-4-carboxamide?
The InChIKey is UNEYKTYYTPAXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-3-5-6-7-12-19-18(22)15-9-8-10-16-14(15)11-13-20(16)17(21)4-2/h1,4,8-11,13H,2,5-7,12H2,(H,19,22).
What are the key properties of N-hex-5-ynyl-1-prop-2-enoylindole-4-carboxamide?
N-hex-5-ynyl-1-prop-2-enoylindole-4-carboxamide has a molecular weight of 294.35 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hex-5-ynyl-1-prop-2-enoylindole-4-carboxamide is sourced from PubChem (CID 171403791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).