(E)-but-2-enedioic acid;3-[1-[(6-chloro-2,3-dihydro-1H-inden-1-yl)methyl]piperidin-4-yl]-5-fluoro-1H-indole

C27H28ClFN2O4 — CID 18545878

IUPAC(E)-but-2-enedioic acid;3-[1-[(6-chloro-2,3-dihydro-1H-inden-1-yl)methyl]piperidin-4-yl]-5-fluoro-1H-indole
SMILESFc1ccc2[nH]cc(C3CCN(CC4CCc5ccc(Cl)cc54)CC3)c2c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H24ClFN2.C4H4O4/c24-18-4-3-15-1-2-17(20(15)11-18)14-27-9-7-16(8-10-27)22-13-26-23-6-5-19(25)12-21(22)23;5-3(6)1-2-4(7)8/h3-6,11-13,16-17,26H,1-2,7-10,14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyUMLXRELJBMRMCP-WLHGVMLRSA-N
MW498.98 g/mol
LogP5.58
Rot. Bonds5

About (E)-but-2-enedioic acid;3-[1-[(6-chloro-2,3-dihydro-1H-inden-1-yl)methyl]piperidin-4-yl]-5-fluoro-1H-indole

(E)-but-2-enedioic acid;3-[1-[(6-chloro-2,3-dihydro-1H-inden-1-yl)methyl]piperidin-4-yl]-5-fluoro-1H-indole (PubChem CID 18545878) has the molecular formula C27H28ClFN2O4 and a molecular weight of 498.98 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-[1-[(6-chloro-2,3-dihydro-1H-inden-1-yl)methyl]piperidin-4-yl]-5-fluoro-1H-indole.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3-[1-[(6-chloro-2,3-dihydro-1H-inden-1-yl)methyl]piperidin-4-yl]-5-fluoro-1H-indole
PubChem CID18545878
Molecular FormulaC27H28ClFN2O4
Molecular Weight498.98 g/mol
Exact Mass498.17
IUPAC Name(E)-but-2-enedioic acid;3-[1-[(6-chloro-2,3-dihydro-1H-inden-1-yl)methyl]piperidin-4-yl]-5-fluoro-1H-indole
SMILESFc1ccc2[nH]cc(C3CCN(CC4CCc5ccc(Cl)cc54)CC3)c2c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H24ClFN2.C4H4O4/c24-18-4-3-15-1-2-17(20(15)11-18)14-27-9-7-16(8-10-27)22-13-26-23-6-5-19(25)12-21(22)23;5-3(6)1-2-4(7)8/h3-6,11-13,16-17,26H,1-2,7-10,14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyUMLXRELJBMRMCP-WLHGVMLRSA-N
XLogP5.58
TPSA93.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.98
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioic acid;3-[1-[(6-chloro-2,3-dihydro-1H-inden-1-yl)methyl]piperidin-4-yl]-5-fluoro-1H-indole with MolForge

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Related Compounds

3-[1-(cyclooctylmethyl)piperidin-4-yl]-5-fluoro-1H-indole
CID 16665917
2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]acetic acid
CID 141141567
cyclobutyl-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]methanone
CID 113087422
1-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 113087492
2-(5-fluoro-1H-indol-3-yl)-1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethanone
CID 67623901
3-[[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]methyl]-2,3-dihydro-1-benzothiophen-5-amine
CID 23504830
3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-amine
CID 23504807
1-(3,5-difluorophenyl)-3-[4-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-1-hydroxyethyl]-4-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 69415912
5-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]pyrazine-2-carboxylic acid
CID 122057491
1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 113087417
1-(3,4-dihydro-2H-quinolin-1-yl)-4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butan-1-one
CID 22483998
tert-butyl 4-(5-fluoro-1H-indol-3-yl)piperidine-1-carboxylate
CID 22714417

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;3-[1-[(6-chloro-2,3-dihydro-1H-inden-1-yl)methyl]piperidin-4-yl]-5-fluoro-1H-indole?
The IUPAC name of (E)-but-2-enedioic acid;3-[1-[(6-chloro-2,3-dihydro-1H-inden-1-yl)methyl]piperidin-4-yl]-5-fluoro-1H-indole (CID 18545878) is (E)-but-2-enedioic acid;3-[1-[(6-chloro-2,3-dihydro-1H-inden-1-yl)methyl]piperidin-4-yl]-5-fluoro-1H-indole.
What is the SMILES notation for (E)-but-2-enedioic acid;3-[1-[(6-chloro-2,3-dihydro-1H-inden-1-yl)methyl]piperidin-4-yl]-5-fluoro-1H-indole?
The canonical SMILES for (E)-but-2-enedioic acid;3-[1-[(6-chloro-2,3-dihydro-1H-inden-1-yl)methyl]piperidin-4-yl]-5-fluoro-1H-indole is Fc1ccc2[nH]cc(C3CCN(CC4CCc5ccc(Cl)cc54)CC3)c2c1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;3-[1-[(6-chloro-2,3-dihydro-1H-inden-1-yl)methyl]piperidin-4-yl]-5-fluoro-1H-indole?
The InChIKey is UMLXRELJBMRMCP-WLHGVMLRSA-N. The full InChI is InChI=1S/C23H24ClFN2.C4H4O4/c24-18-4-3-15-1-2-17(20(15)11-18)14-27-9-7-16(8-10-27)22-13-26-23-6-5-19(25)12-21(22)23;5-3(6)1-2-4(7)8/h3-6,11-13,16-17,26H,1-2,7-10,14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;3-[1-[(6-chloro-2,3-dihydro-1H-inden-1-yl)methyl]piperidin-4-yl]-5-fluoro-1H-indole?
(E)-but-2-enedioic acid;3-[1-[(6-chloro-2,3-dihydro-1H-inden-1-yl)methyl]piperidin-4-yl]-5-fluoro-1H-indole has a molecular weight of 498.98 g/mol, XLogP of 5.58, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;3-[1-[(6-chloro-2,3-dihydro-1H-inden-1-yl)methyl]piperidin-4-yl]-5-fluoro-1H-indole is sourced from PubChem (CID 18545878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).