but-2-enedioic acid;N-pyridin-4-ylindol-1-amine

C17H15N3O4 — CID 57346992

IUPACbut-2-enedioic acid;N-pyridin-4-ylindol-1-amine
SMILESO=C(O)C=CC(=O)O.c1ccc2c(c1)ccn2Nc1ccncc1
InChIInChI=1S/C13H11N3.C4H4O4/c1-2-4-13-11(3-1)7-10-16(13)15-12-5-8-14-9-6-12;5-3(6)1-2-4(7)8/h1-10H,(H,14,15);1-2H,(H,5,6)(H,7,8)
InChIKeySGEGAKQXNTUUEZ-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.62
Rot. Bonds4

About but-2-enedioic acid;N-pyridin-4-ylindol-1-amine

but-2-enedioic acid;N-pyridin-4-ylindol-1-amine (PubChem CID 57346992) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is but-2-enedioic acid;N-pyridin-4-ylindol-1-amine.

Molecular Properties

Compound Namebut-2-enedioic acid;N-pyridin-4-ylindol-1-amine
PubChem CID57346992
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Namebut-2-enedioic acid;N-pyridin-4-ylindol-1-amine
SMILESO=C(O)C=CC(=O)O.c1ccc2c(c1)ccn2Nc1ccncc1
InChIInChI=1S/C13H11N3.C4H4O4/c1-2-4-13-11(3-1)7-10-16(13)15-12-5-8-14-9-6-12;5-3(6)1-2-4(7)8/h1-10H,(H,14,15);1-2H,(H,5,6)(H,7,8)
InChIKeySGEGAKQXNTUUEZ-UHFFFAOYSA-N
XLogP2.62
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-pyridin-4-yl-1H-indazole
CID 12412578
N-(4-pyridinyl)-1H-indol-1-amine
CID 3081186
(E)-3-[4-[(E)-2-(3-chloro-4-pyridinyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66803137
(E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(3-methyl-2-pyridinyl)ethenyl]phenyl]prop-2-enoic acid
CID 89810770
(E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-[3-(trifluoromethyl)pyridin-2-yl]ethenyl]phenyl]prop-2-enoic acid
CID 89811424
3-[1-benzyl-3-(pyridin-3-yl)-1H-pyrazol-4-yl]prop-2-enoic acid
CID 5940518
Allyl-indol-1-yl-pyridin-4-yl-amine
CID 14601687
(E)-3-[4-[(E)-2-phenyl-1-pyrazolo[1,5-a]pyridin-5-ylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66801915
(E)-3-[4-[(E)-2-phenyl-1-(1H-pyrazolo[4,5-b]pyridin-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66802125
(E)-3-[4-[(E)-2-phenyl-1-(1H-pyrazolo[3,4-c]pyridin-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66802324
(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66802363
(E)-3-[5-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]prop-2-enoic acid
CID 66802616

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;N-pyridin-4-ylindol-1-amine?
The IUPAC name of but-2-enedioic acid;N-pyridin-4-ylindol-1-amine (CID 57346992) is but-2-enedioic acid;N-pyridin-4-ylindol-1-amine.
What is the SMILES notation for but-2-enedioic acid;N-pyridin-4-ylindol-1-amine?
The canonical SMILES for but-2-enedioic acid;N-pyridin-4-ylindol-1-amine is O=C(O)C=CC(=O)O.c1ccc2c(c1)ccn2Nc1ccncc1.
What is the InChIKey of but-2-enedioic acid;N-pyridin-4-ylindol-1-amine?
The InChIKey is SGEGAKQXNTUUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3.C4H4O4/c1-2-4-13-11(3-1)7-10-16(13)15-12-5-8-14-9-6-12;5-3(6)1-2-4(7)8/h1-10H,(H,14,15);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;N-pyridin-4-ylindol-1-amine?
but-2-enedioic acid;N-pyridin-4-ylindol-1-amine has a molecular weight of 325.32 g/mol, XLogP of 2.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;N-pyridin-4-ylindol-1-amine is sourced from PubChem (CID 57346992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).