but-2-enedioic acid;N-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]propanamide

C21H25N3O5 — CID 70105932

IUPACbut-2-enedioic acid;N-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]propanamide
SMILESCCC(=O)Nc1ccc2[nH]cc(C3=CCN(C)CC3)c2c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C17H21N3O.C4H4O4/c1-3-17(21)19-13-4-5-16-14(10-13)15(11-18-16)12-6-8-20(2)9-7-12;5-3(6)1-2-4(7)8/h4-6,10-11,18H,3,7-9H2,1-2H3,(H,19,21);1-2H,(H,5,6)(H,7,8)
InChIKeyKXGYNELXNFREHY-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.95
Rot. Bonds5

About but-2-enedioic acid;N-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]propanamide

but-2-enedioic acid;N-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]propanamide (PubChem CID 70105932) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is but-2-enedioic acid;N-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]propanamide.

Molecular Properties

Compound Namebut-2-enedioic acid;N-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]propanamide
PubChem CID70105932
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Namebut-2-enedioic acid;N-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]propanamide
SMILESCCC(=O)Nc1ccc2[nH]cc(C3=CCN(C)CC3)c2c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C17H21N3O.C4H4O4/c1-3-17(21)19-13-4-5-16-14(10-13)15(11-18-16)12-6-8-20(2)9-7-12;5-3(6)1-2-4(7)8/h4-6,10-11,18H,3,7-9H2,1-2H3,(H,19,21);1-2H,(H,5,6)(H,7,8)
InChIKeyKXGYNELXNFREHY-UHFFFAOYSA-N
XLogP2.95
TPSA122.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;N-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]propanamide?
The IUPAC name of but-2-enedioic acid;N-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]propanamide (CID 70105932) is but-2-enedioic acid;N-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]propanamide.
What is the SMILES notation for but-2-enedioic acid;N-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]propanamide?
The canonical SMILES for but-2-enedioic acid;N-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]propanamide is CCC(=O)Nc1ccc2[nH]cc(C3=CCN(C)CC3)c2c1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;N-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]propanamide?
The InChIKey is KXGYNELXNFREHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O.C4H4O4/c1-3-17(21)19-13-4-5-16-14(10-13)15(11-18-16)12-6-8-20(2)9-7-12;5-3(6)1-2-4(7)8/h4-6,10-11,18H,3,7-9H2,1-2H3,(H,19,21);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;N-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]propanamide?
but-2-enedioic acid;N-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]propanamide has a molecular weight of 399.45 g/mol, XLogP of 2.95, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;N-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]propanamide is sourced from PubChem (CID 70105932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).