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

C26H29N3O6 — CID 22611180

IUPAC(E)-but-2-enedioic acid;3-methoxy-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide
SMILESCOc1cccc(C(=O)Nc2ccc3[nH]cc(C4CCN(C)CC4)c3c2)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H25N3O2.C4H4O4/c1-25-10-8-15(9-11-25)20-14-23-21-7-6-17(13-19(20)21)24-22(26)16-4-3-5-18(12-16)27-2;5-3(6)1-2-4(7)8/h3-7,12-15,23H,8-11H2,1-2H3,(H,24,26);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIWXIPBCCWRTLAH-WLHGVMLRSA-N
MW479.53 g/mol
LogP3.95
Rot. Bonds6

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

(E)-but-2-enedioic acid;3-methoxy-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide (PubChem CID 22611180) has the molecular formula C26H29N3O6 and a molecular weight of 479.53 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-methoxy-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3-methoxy-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide
PubChem CID22611180
Molecular FormulaC26H29N3O6
Molecular Weight479.53 g/mol
Exact Mass479.21
IUPAC Name(E)-but-2-enedioic acid;3-methoxy-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide
SMILESCOc1cccc(C(=O)Nc2ccc3[nH]cc(C4CCN(C)CC4)c3c2)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H25N3O2.C4H4O4/c1-25-10-8-15(9-11-25)20-14-23-21-7-6-17(13-19(20)21)24-22(26)16-4-3-5-18(12-16)27-2;5-3(6)1-2-4(7)8/h3-7,12-15,23H,8-11H2,1-2H3,(H,24,26);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIWXIPBCCWRTLAH-WLHGVMLRSA-N
XLogP3.95
TPSA131.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

but-2-enedioic acid;N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]propanamide
CID 70104762
2-methoxy-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide
CID 22611451
(4-methoxyphenyl) N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]carbamate
CID 22611431
3,5-dichloro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide
CID 22611201
[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 113087534
4-methyl-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzenecarbothioamide
CID 140998243
4-fluoro-N-[3-[1-[2-[2-[2-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1H-indol-5-yl]benzamide
CID 24882268
3-(1-methylpiperidin-4-yl)-1H-indole-5-carboxamide
CID 19987271
4-methoxy-N-[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]benzamide
CID 19601454
4-fluoro-N-[3-(1-pentan-3-ylpiperidin-4-yl)-1H-indol-5-yl]benzamide
CID 54306354
N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1H-indol-5-yl]-3H-benzimidazole-5-carboxamide
CID 118865652
N-(1H-indol-5-yl)-3-methoxybenzamide
CID 110730731

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;3-methoxy-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide?
The IUPAC name of (E)-but-2-enedioic acid;3-methoxy-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide (CID 22611180) is (E)-but-2-enedioic acid;3-methoxy-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide.
What is the SMILES notation for (E)-but-2-enedioic acid;3-methoxy-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide?
The canonical SMILES for (E)-but-2-enedioic acid;3-methoxy-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide is COc1cccc(C(=O)Nc2ccc3[nH]cc(C4CCN(C)CC4)c3c2)c1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;3-methoxy-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide?
The InChIKey is IWXIPBCCWRTLAH-WLHGVMLRSA-N. The full InChI is InChI=1S/C22H25N3O2.C4H4O4/c1-25-10-8-15(9-11-25)20-14-23-21-7-6-17(13-19(20)21)24-22(26)16-4-3-5-18(12-16)27-2;5-3(6)1-2-4(7)8/h3-7,12-15,23H,8-11H2,1-2H3,(H,24,26);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;3-methoxy-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide?
(E)-but-2-enedioic acid;3-methoxy-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide has a molecular weight of 479.53 g/mol, XLogP of 3.95, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;3-methoxy-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide is sourced from PubChem (CID 22611180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).