[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[(Z)-but-2-enyl]-4-prop-2-enoxyindol-2-yl]methanone

C28H31N3O4 — CID 42667161

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[(Z)-but-2-enyl]-4-prop-2-enoxyindol-2-yl]methanone
SMILESC=CCOc1cccc2c1cc(C(=O)N1CCN(Cc3ccc4c(c3)OCO4)CC1)n2C/C=C\C
InChIInChI=1S/C28H31N3O4/c1-3-5-11-31-23-7-6-8-25(33-16-4-2)22(23)18-24(31)28(32)30-14-12-29(13-15-30)19-21-9-10-26-27(17-21)35-20-34-26/h3-10,17-18H,2,11-16,19-20H2,1H3/b5-3-
InChIKeyAMLHAUMJVTXCAC-HYXAFXHYSA-N
MW473.57 g/mol
LogP4.47
Rot. Bonds8

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[(Z)-but-2-enyl]-4-prop-2-enoxyindol-2-yl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[(Z)-but-2-enyl]-4-prop-2-enoxyindol-2-yl]methanone (PubChem CID 42667161) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[(Z)-but-2-enyl]-4-prop-2-enoxyindol-2-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[(Z)-but-2-enyl]-4-prop-2-enoxyindol-2-yl]methanone
PubChem CID42667161
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[(Z)-but-2-enyl]-4-prop-2-enoxyindol-2-yl]methanone
SMILESC=CCOc1cccc2c1cc(C(=O)N1CCN(Cc3ccc4c(c3)OCO4)CC1)n2C/C=C\C
InChIInChI=1S/C28H31N3O4/c1-3-5-11-31-23-7-6-8-25(33-16-4-2)22(23)18-24(31)28(32)30-14-12-29(13-15-30)19-21-9-10-26-27(17-21)35-20-34-26/h3-10,17-18H,2,11-16,19-20H2,1H3/b5-3-
InChIKeyAMLHAUMJVTXCAC-HYXAFXHYSA-N
XLogP4.47
TPSA56.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-[(4-methylphenyl)methyl]-4-prop-2-enoxyindol-2-yl]-piperidin-1-ylmethanone
CID 42667129
[1-[(2,5-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]-(4-ethylpiperazin-1-yl)methanone
CID 42667233
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methylindol-2-yl)methanone
CID 6733619
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone
CID 17421616
[1-[(2,6-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]-pyrrolidin-1-ylmethanone
CID 42667209
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5-[(4-fluorophenyl)methoxy]-1-methylpyridin-4-one
CID 30858952
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(3-fluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]methanone
CID 42667050
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylquinolin-4-one
CID 30131757
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-methylimidazo[1,5-a]pyridin-1-yl)methanone
CID 110648913
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(4-chlorophenoxy)methyl]pyrazol-3-yl]methanone
CID 19293255
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone
CID 17463018
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-(2-methoxyethyl)-9-methylpyrido[3,4-b]indol-1-one
CID 22427864

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[(Z)-but-2-enyl]-4-prop-2-enoxyindol-2-yl]methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[(Z)-but-2-enyl]-4-prop-2-enoxyindol-2-yl]methanone (CID 42667161) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[(Z)-but-2-enyl]-4-prop-2-enoxyindol-2-yl]methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[(Z)-but-2-enyl]-4-prop-2-enoxyindol-2-yl]methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[(Z)-but-2-enyl]-4-prop-2-enoxyindol-2-yl]methanone is C=CCOc1cccc2c1cc(C(=O)N1CCN(Cc3ccc4c(c3)OCO4)CC1)n2C/C=C\C.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[(Z)-but-2-enyl]-4-prop-2-enoxyindol-2-yl]methanone?
The InChIKey is AMLHAUMJVTXCAC-HYXAFXHYSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-3-5-11-31-23-7-6-8-25(33-16-4-2)22(23)18-24(31)28(32)30-14-12-29(13-15-30)19-21-9-10-26-27(17-21)35-20-34-26/h3-10,17-18H,2,11-16,19-20H2,1H3/b5-3-.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[(Z)-but-2-enyl]-4-prop-2-enoxyindol-2-yl]methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[(Z)-but-2-enyl]-4-prop-2-enoxyindol-2-yl]methanone has a molecular weight of 473.57 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[(Z)-but-2-enyl]-4-prop-2-enoxyindol-2-yl]methanone is sourced from PubChem (CID 42667161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).