1-[3-[2-[2-(cyclohexylmethyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-3-phenylprop-2-en-1-one

C33H42N2O2 — CID 54554197

IUPAC1-[3-[2-[2-(cyclohexylmethyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-3-phenylprop-2-en-1-one
SMILESCOc1ccc2c(c1)c(CCN1CCCCC1CC1CCCCC1)c(C)n2C(=O)C=Cc1ccccc1
InChIInChI=1S/C33H42N2O2/c1-25-30(20-22-34-21-10-9-15-28(34)23-27-13-7-4-8-14-27)31-24-29(37-2)17-18-32(31)35(25)33(36)19-16-26-11-5-3-6-12-26/h3,5-6,11-12,16-19,24,27-28H,4,7-10,13-15,20-23H2,1-2H3
InChIKeyZMACGXKQNASWPX-UHFFFAOYSA-N
MW498.71 g/mol
LogP7.68
Rot. Bonds8

About 1-[3-[2-[2-(cyclohexylmethyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-3-phenylprop-2-en-1-one

1-[3-[2-[2-(cyclohexylmethyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 54554197) has the molecular formula C33H42N2O2 and a molecular weight of 498.71 g/mol. Its IUPAC name is 1-[3-[2-[2-(cyclohexylmethyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[2-[2-(cyclohexylmethyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-3-phenylprop-2-en-1-one
PubChem CID54554197
Molecular FormulaC33H42N2O2
Molecular Weight498.71 g/mol
Exact Mass498.32
IUPAC Name1-[3-[2-[2-(cyclohexylmethyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-3-phenylprop-2-en-1-one
SMILESCOc1ccc2c(c1)c(CCN1CCCCC1CC1CCCCC1)c(C)n2C(=O)C=Cc1ccccc1
InChIInChI=1S/C33H42N2O2/c1-25-30(20-22-34-21-10-9-15-28(34)23-27-13-7-4-8-14-27)31-24-29(37-2)17-18-32(31)35(25)33(36)19-16-26-11-5-3-6-12-26/h3,5-6,11-12,16-19,24,27-28H,4,7-10,13-15,20-23H2,1-2H3
InChIKeyZMACGXKQNASWPX-UHFFFAOYSA-N
XLogP7.68
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.71
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-[2-(3-cyclohexylpropyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-phenylmethanone
CID 21313321
2-[5-methoxy-2-methyl-1-(3-phenylprop-2-enoyl)indol-3-yl]acetaldehyde
CID 162976406
(E)-1-(5-methoxy-2,3-dimethylindol-1-yl)-3-phenylprop-2-en-1-one
CID 142885299
ethanesulfonic acid;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetamide
CID 172685117
(E)-1-(5-methoxy-2-methyl-3-propan-2-ylindol-1-yl)-3-phenylprop-2-en-1-one
CID 21136092
2-(4-butoxyphenyl)-N-hydroxyacetamide;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetic acid
CID 87428484
[3-[2-[4-(2-cyclohexylethyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone;hydrochloride
CID 21313371
oxan-2-ylmethyl 2-[5-hydroxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetate
CID 89057186
[3-[2-(4-cyclohexylpiperidin-1-yl)ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone
CID 21313326
ethyl 2-[1-(cyclohexylmethyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 10759813
2-[7-methyl-6-[(E)-3-phenylprop-2-enoyl]-2,3-dihydro-[1,4]dioxino[2,3-f]indol-8-yl]acetic acid
CID 21395956
4-[3-[1-(2-cyclohexylethyl)piperidin-2-yl]propyl]-6-methoxy-3-methylquinoline
CID 141053509

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[2-(cyclohexylmethyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of 1-[3-[2-[2-(cyclohexylmethyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-3-phenylprop-2-en-1-one (CID 54554197) is 1-[3-[2-[2-(cyclohexylmethyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for 1-[3-[2-[2-(cyclohexylmethyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for 1-[3-[2-[2-(cyclohexylmethyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-3-phenylprop-2-en-1-one is COc1ccc2c(c1)c(CCN1CCCCC1CC1CCCCC1)c(C)n2C(=O)C=Cc1ccccc1.
What is the InChIKey of 1-[3-[2-[2-(cyclohexylmethyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is ZMACGXKQNASWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O2/c1-25-30(20-22-34-21-10-9-15-28(34)23-27-13-7-4-8-14-27)31-24-29(37-2)17-18-32(31)35(25)33(36)19-16-26-11-5-3-6-12-26/h3,5-6,11-12,16-19,24,27-28H,4,7-10,13-15,20-23H2,1-2H3.
What are the key properties of 1-[3-[2-[2-(cyclohexylmethyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-3-phenylprop-2-en-1-one?
1-[3-[2-[2-(cyclohexylmethyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 498.71 g/mol, XLogP of 7.68, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[2-(cyclohexylmethyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 54554197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).