but-2-enedioic acid;N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]propanamide

C21H27N3O5 — CID 70104762

IUPACbut-2-enedioic acid;N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]propanamide
SMILESCCC(=O)Nc1ccc2[nH]cc(C3CCN(C)CC3)c2c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C17H23N3O.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/h4-5,10-12,18H,3,6-9H2,1-2H3,(H,19,21);1-2H,(H,5,6)(H,7,8)
InChIKeySLYBSAJACZNQHO-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.04
Rot. Bonds5

About but-2-enedioic acid;N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]propanamide

but-2-enedioic acid;N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]propanamide (PubChem CID 70104762) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is but-2-enedioic acid;N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]propanamide.

Molecular Properties

Compound Namebut-2-enedioic acid;N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]propanamide
PubChem CID70104762
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Namebut-2-enedioic acid;N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]propanamide
SMILESCCC(=O)Nc1ccc2[nH]cc(C3CCN(C)CC3)c2c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C17H23N3O.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/h4-5,10-12,18H,3,6-9H2,1-2H3,(H,19,21);1-2H,(H,5,6)(H,7,8)
InChIKeySLYBSAJACZNQHO-UHFFFAOYSA-N
XLogP3.04
TPSA122.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.04
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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Related Compounds

(E)-but-2-enedioic acid;3-methoxy-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide
CID 22611180
but-2-enedioic acid;N-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]propanamide
CID 70105932
3,5-dichloro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide
CID 22611201
(4-methoxyphenyl) N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]carbamate
CID 22611431
2-methoxy-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide
CID 22611451
4-methyl-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzenecarbothioamide
CID 140998243
1-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]pentan-3-one
CID 19971007
1-[3-(1-pentylpiperidin-4-yl)-1H-indol-5-yl]-3-(3-propanoylphenyl)urea
CID 54233001
3-(1-methylpiperidin-4-yl)-1H-indole-5-carboxamide
CID 19987271
N-[[3-(1-pentylpiperidin-4-yl)-1H-indol-5-yl]carbamoyl]-N-phenylpropanamide
CID 57299870
1-fluoro-1-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]-3-phenylurea
CID 174406878
4-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]but-2-en-2-ol
CID 67754574

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]propanamide?
The IUPAC name of but-2-enedioic acid;N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]propanamide (CID 70104762) is but-2-enedioic acid;N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]propanamide.
What is the SMILES notation for but-2-enedioic acid;N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]propanamide?
The canonical SMILES for but-2-enedioic acid;N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]propanamide is CCC(=O)Nc1ccc2[nH]cc(C3CCN(C)CC3)c2c1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]propanamide?
The InChIKey is SLYBSAJACZNQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O.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/h4-5,10-12,18H,3,6-9H2,1-2H3,(H,19,21);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]propanamide?
but-2-enedioic acid;N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]propanamide has a molecular weight of 401.46 g/mol, XLogP of 3.04, 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-methylpiperidin-4-yl)-1H-indol-5-yl]propanamide is sourced from PubChem (CID 70104762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).