but-2-enedioic acid;(1-prop-2-enylindol-3-yl)-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone

C23H23N3O5 — CID 67758827

IUPACbut-2-enedioic acid;(1-prop-2-enylindol-3-yl)-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone
SMILESC=CCn1cc(C(=O)C2CCc3nc[nH]c3C2)c2ccccc21.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H19N3O.C4H4O4/c1-2-9-22-11-15(14-5-3-4-6-18(14)22)19(23)13-7-8-16-17(10-13)21-12-20-16;5-3(6)1-2-4(7)8/h2-6,11-13H,1,7-10H2,(H,20,21);1-2H,(H,5,6)(H,7,8)
InChIKeyHUGINIKVYVCIPP-UHFFFAOYSA-N
MW421.45 g/mol
LogP3.25
Rot. Bonds6

About but-2-enedioic acid;(1-prop-2-enylindol-3-yl)-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone

but-2-enedioic acid;(1-prop-2-enylindol-3-yl)-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone (PubChem CID 67758827) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is but-2-enedioic acid;(1-prop-2-enylindol-3-yl)-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone.

Molecular Properties

Compound Namebut-2-enedioic acid;(1-prop-2-enylindol-3-yl)-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone
PubChem CID67758827
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Namebut-2-enedioic acid;(1-prop-2-enylindol-3-yl)-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone
SMILESC=CCn1cc(C(=O)C2CCc3nc[nH]c3C2)c2ccccc21.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H19N3O.C4H4O4/c1-2-9-22-11-15(14-5-3-4-6-18(14)22)19(23)13-7-8-16-17(10-13)21-12-20-16;5-3(6)1-2-4(7)8/h2-6,11-13H,1,7-10H2,(H,20,21);1-2H,(H,5,6)(H,7,8)
InChIKeyHUGINIKVYVCIPP-UHFFFAOYSA-N
XLogP3.25
TPSA125.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ondansetron
CID 4595
Alosetron
CID 2099
Ramosetron
CID 108000
Ondansetron Hydrochloride
CID 68647
Zofran
CID 59774
Ramosetron Hydrochloride
CID 107999
3-(5-Methyl-1H-imidazol-4-yl)-1-(1-methyl-1H-indol-3-yl)-1-propanone
CID 5311136
(R)-Ondansetron
CID 667538
Ondansetron, (3S)-
CID 698135
Deoxytopsentin
CID 183527
(1-methyl-1H-indol-3-yl)(4,5,6,7-tetrahydro-1H-benzo[d]imidazol-6-yl)methanone
CID 4442
N-(1H-benzimidazol-2-yl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-indole-7-carboxamide
CID 507859

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;(1-prop-2-enylindol-3-yl)-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone?
The IUPAC name of but-2-enedioic acid;(1-prop-2-enylindol-3-yl)-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone (CID 67758827) is but-2-enedioic acid;(1-prop-2-enylindol-3-yl)-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone.
What is the SMILES notation for but-2-enedioic acid;(1-prop-2-enylindol-3-yl)-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone?
The canonical SMILES for but-2-enedioic acid;(1-prop-2-enylindol-3-yl)-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone is C=CCn1cc(C(=O)C2CCc3nc[nH]c3C2)c2ccccc21.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;(1-prop-2-enylindol-3-yl)-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone?
The InChIKey is HUGINIKVYVCIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O.C4H4O4/c1-2-9-22-11-15(14-5-3-4-6-18(14)22)19(23)13-7-8-16-17(10-13)21-12-20-16;5-3(6)1-2-4(7)8/h2-6,11-13H,1,7-10H2,(H,20,21);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;(1-prop-2-enylindol-3-yl)-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone?
but-2-enedioic acid;(1-prop-2-enylindol-3-yl)-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone has a molecular weight of 421.45 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;(1-prop-2-enylindol-3-yl)-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone is sourced from PubChem (CID 67758827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).