(Z)-but-2-enedioic acid;[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-(4-ethylpiperazin-1-yl)methanone

C27H37N3O6 — CID 52943735

IUPAC(Z)-but-2-enedioic acid;[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2cn(CC3CCCCC3)c3c(OC)cccc23)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C23H33N3O2.C4H4O4/c1-3-24-12-14-25(15-13-24)23(27)20-17-26(16-18-8-5-4-6-9-18)22-19(20)10-7-11-21(22)28-2;5-3(6)1-2-4(7)8/h7,10-11,17-18H,3-6,8-9,12-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyLRWMOBOBKJNRQR-BTJKTKAUSA-N
MW499.61 g/mol
LogP3.72
Rot. Bonds7

About (Z)-but-2-enedioic acid;[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-(4-ethylpiperazin-1-yl)methanone

(Z)-but-2-enedioic acid;[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 52943735) has the molecular formula C27H37N3O6 and a molecular weight of 499.61 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-(4-ethylpiperazin-1-yl)methanone
PubChem CID52943735
Molecular FormulaC27H37N3O6
Molecular Weight499.61 g/mol
Exact Mass499.27
IUPAC Name(Z)-but-2-enedioic acid;[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2cn(CC3CCCCC3)c3c(OC)cccc23)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C23H33N3O2.C4H4O4/c1-3-24-12-14-25(15-13-24)23(27)20-17-26(16-18-8-5-4-6-9-18)22-19(20)10-7-11-21(22)28-2;5-3(6)1-2-4(7)8/h7,10-11,17-18H,3-6,8-9,12-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyLRWMOBOBKJNRQR-BTJKTKAUSA-N
XLogP3.72
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (Z)-but-2-enedioic acid;[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of (Z)-but-2-enedioic acid;[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-(4-ethylpiperazin-1-yl)methanone (CID 52943735) is (Z)-but-2-enedioic acid;[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for (Z)-but-2-enedioic acid;[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for (Z)-but-2-enedioic acid;[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2cn(CC3CCCCC3)c3c(OC)cccc23)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is LRWMOBOBKJNRQR-BTJKTKAUSA-N. The full InChI is InChI=1S/C23H33N3O2.C4H4O4/c1-3-24-12-14-25(15-13-24)23(27)20-17-26(16-18-8-5-4-6-9-18)22-19(20)10-7-11-21(22)28-2;5-3(6)1-2-4(7)8/h7,10-11,17-18H,3-6,8-9,12-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-(4-ethylpiperazin-1-yl)methanone?
(Z)-but-2-enedioic acid;[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 499.61 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 52943735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).