[4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-5-yl)methanone

C31H39BrN4O2 — CID 91300383

IUPAC[4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-5-yl)methanone
SMILESCCONC(=C1CCN(C2(C)CCN(C(=O)c3ccc4c(ccn4CC)c3)CC2)CC1)c1ccc(Br)cc1
InChIInChI=1S/C31H39BrN4O2/c1-4-34-17-12-25-22-26(8-11-28(25)34)30(37)35-20-15-31(3,16-21-35)36-18-13-24(14-19-36)29(33-38-5-2)23-6-9-27(32)10-7-23/h6-12,17,22,33H,4-5,13-16,18-21H2,1-3H3
InChIKeyWWEGTGKLZVOSLA-UHFFFAOYSA-N
MW579.58 g/mol
LogP6.47
Rot. Bonds7

About [4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-5-yl)methanone

[4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-5-yl)methanone (PubChem CID 91300383) has the molecular formula C31H39BrN4O2 and a molecular weight of 579.58 g/mol. Its IUPAC name is [4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-5-yl)methanone.

Molecular Properties

Compound Name[4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-5-yl)methanone
PubChem CID91300383
Molecular FormulaC31H39BrN4O2
Molecular Weight579.58 g/mol
Exact Mass578.23
IUPAC Name[4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-5-yl)methanone
SMILESCCONC(=C1CCN(C2(C)CCN(C(=O)c3ccc4c(ccn4CC)c3)CC2)CC1)c1ccc(Br)cc1
InChIInChI=1S/C31H39BrN4O2/c1-4-34-17-12-25-22-26(8-11-28(25)34)30(37)35-20-15-31(3,16-21-35)36-18-13-24(14-19-36)29(33-38-5-2)23-6-9-27(32)10-7-23/h6-12,17,22,33H,4-5,13-16,18-21H2,1-3H3
InChIKeyWWEGTGKLZVOSLA-UHFFFAOYSA-N
XLogP6.47
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.58
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-6-yl)methanone
CID 91034014
[4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1H-indol-6-yl)methanone
CID 91558775
[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-5-yl)methanone
CID 11399059
[4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-cinnolin-4-ylmethanone
CID 91455622
[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-methylindol-5-yl)methanone
CID 11157318
[1-[2-(aminomethyl)-3-fluoroprop-2-enyl]indol-5-yl]-(4-methoxy-4-methylpiperidin-1-yl)methanone
CID 166783828
[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1H-indol-5-yl)methanone
CID 11168844
(3S)-4-(cyclopropylmethyl)-1-(1-ethylindole-5-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95563767
(1-ethylindol-5-yl)-[4-[(1R)-1-morpholin-4-ylethyl]piperidin-1-yl]methanone
CID 95896712
[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]indol-5-yl]-(4-methoxy-4-methylpiperidin-1-yl)methanone;2-[(Z)-3-fluoro-2-[[5-(4-methoxy-4-methylpiperidine-1-carbonyl)indol-1-yl]methyl]prop-2-enyl]isoindole-1,3-dione;hydrochloride
CID 163949866
[4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(3,5-dichloro-4-pyridinyl)methanone
CID 6532434
1-(1-ethylindol-5-yl)butan-1-one
CID 71284644

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-5-yl)methanone?
The IUPAC name of [4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-5-yl)methanone (CID 91300383) is [4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-5-yl)methanone.
What is the SMILES notation for [4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-5-yl)methanone?
The canonical SMILES for [4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-5-yl)methanone is CCONC(=C1CCN(C2(C)CCN(C(=O)c3ccc4c(ccn4CC)c3)CC2)CC1)c1ccc(Br)cc1.
What is the InChIKey of [4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-5-yl)methanone?
The InChIKey is WWEGTGKLZVOSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39BrN4O2/c1-4-34-17-12-25-22-26(8-11-28(25)34)30(37)35-20-15-31(3,16-21-35)36-18-13-24(14-19-36)29(33-38-5-2)23-6-9-27(32)10-7-23/h6-12,17,22,33H,4-5,13-16,18-21H2,1-3H3.
What are the key properties of [4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-5-yl)methanone?
[4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-5-yl)methanone has a molecular weight of 579.58 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-5-yl)methanone is sourced from PubChem (CID 91300383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).