[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-5-yl)methanone

C31H39BrN4O2 — CID 11399059

IUPAC[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-5-yl)methanone
SMILESCCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3ccc4c(ccn4CC)c3)CC2)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/h6-12,17,22,24H,4-5,13-16,18-21H2,1-3H3/b33-29+
InChIKeyCLHFSCAPHDBSSN-XPXRSFDGSA-N
MW579.58 g/mol
LogP6.57
Rot. Bonds7

About [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-5-yl)methanone

[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-5-yl)methanone (PubChem CID 11399059) has the molecular formula C31H39BrN4O2 and a molecular weight of 579.58 g/mol. Its IUPAC name is [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-5-yl)methanone.

Molecular Properties

Compound Name[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-5-yl)methanone
PubChem CID11399059
Molecular FormulaC31H39BrN4O2
Molecular Weight579.58 g/mol
Exact Mass578.23
IUPAC Name[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-5-yl)methanone
SMILESCCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3ccc4c(ccn4CC)c3)CC2)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/h6-12,17,22,24H,4-5,13-16,18-21H2,1-3H3/b33-29+
InChIKeyCLHFSCAPHDBSSN-XPXRSFDGSA-N
XLogP6.57
TPSA50.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.58
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-methylindol-5-yl)methanone
CID 11157318
[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1H-indol-5-yl)methanone
CID 11168844
[4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(3,5-dichloro-4-pyridinyl)methanone
CID 6532434
[4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-5-yl)methanone
CID 91300383
[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-quinoxalin-2-ylmethanone
CID 11319025
[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-[4-(3,5-dimethyl-4-pyridinyl)phenyl]methanone
CID 10282546
[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethyl-4-pyridin-4-ylphenyl)methanone
CID 5482302
[4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-chloro-6-methylquinolin-2-yl)methanone
CID 87888655
[4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-quinolin-8-ylmethanone
CID 86596266
[4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-methoxyquinolin-4-yl)methanone
CID 87888695
[4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-6-yl)methanone
CID 91034014
2-[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carbonyl]-6-ethyl-1H-quinolin-4-one
CID 11763373

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-5-yl)methanone?
The IUPAC name of [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-5-yl)methanone (CID 11399059) is [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-5-yl)methanone.
What is the SMILES notation for [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-5-yl)methanone?
The canonical SMILES for [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-5-yl)methanone is CCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3ccc4c(ccn4CC)c3)CC2)CC1.
What is the InChIKey of [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-5-yl)methanone?
The InChIKey is CLHFSCAPHDBSSN-XPXRSFDGSA-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/h6-12,17,22,24H,4-5,13-16,18-21H2,1-3H3/b33-29+.
What are the key properties of [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-5-yl)methanone?
[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-5-yl)methanone has a molecular weight of 579.58 g/mol, XLogP of 6.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-5-yl)methanone is sourced from PubChem (CID 11399059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).