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

C29H35BrN4O2 — CID 11168844

IUPAC[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1H-indol-5-yl)methanone
SMILESCCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3ccc4[nH]ccc4c3)CC2)CC1
InChIInChI=1S/C29H35BrN4O2/c1-3-36-32-27(21-4-7-25(30)8-5-21)22-11-16-34(17-12-22)29(2)13-18-33(19-14-29)28(35)24-6-9-26-23(20-24)10-15-31-26/h4-10,15,20,22,31H,3,11-14,16-19H2,1-2H3/b32-27+
InChIKeyUESHPRBCZJSHSA-QVAGMWBUSA-N
MW551.53 g/mol
LogP6.08
Rot. Bonds6

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

[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1H-indol-5-yl)methanone (PubChem CID 11168844) has the molecular formula C29H35BrN4O2 and a molecular weight of 551.53 g/mol. Its IUPAC name is [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1H-indol-5-yl)methanone.

Molecular Properties

Compound Name[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1H-indol-5-yl)methanone
PubChem CID11168844
Molecular FormulaC29H35BrN4O2
Molecular Weight551.53 g/mol
Exact Mass550.19
IUPAC Name[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1H-indol-5-yl)methanone
SMILESCCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3ccc4[nH]ccc4c3)CC2)CC1
InChIInChI=1S/C29H35BrN4O2/c1-3-36-32-27(21-4-7-25(30)8-5-21)22-11-16-34(17-12-22)29(2)13-18-33(19-14-29)28(35)24-6-9-26-23(20-24)10-15-31-26/h4-10,15,20,22,31H,3,11-14,16-19H2,1-2H3/b32-27+
InChIKeyUESHPRBCZJSHSA-QVAGMWBUSA-N
XLogP6.08
TPSA60.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.53
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethylindol-5-yl)methanone
CID 11399059
[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-methylindol-5-yl)methanone
CID 11157318
[4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(3,5-dichloro-4-pyridinyl)methanone
CID 6532434
2-[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carbonyl]-6-ethyl-1H-quinolin-4-one
CID 11763373
[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-quinoxalin-2-ylmethanone
CID 11319025
[4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-quinolin-8-ylmethanone
CID 86596266
[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]-(7-methoxyquinolin-4-yl)methanone
CID 87888695
[4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1H-indol-6-yl)methanone
CID 91558775
(Z)-1-(4-bromophenyl)-1-[1-[1-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-ethoxymethanimine
CID 177396582

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1H-indol-5-yl)methanone?
The IUPAC name of [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1H-indol-5-yl)methanone (CID 11168844) is [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1H-indol-5-yl)methanone.
What is the SMILES notation for [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1H-indol-5-yl)methanone?
The canonical SMILES for [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1H-indol-5-yl)methanone is CCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3ccc4[nH]ccc4c3)CC2)CC1.
What is the InChIKey of [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1H-indol-5-yl)methanone?
The InChIKey is UESHPRBCZJSHSA-QVAGMWBUSA-N. The full InChI is InChI=1S/C29H35BrN4O2/c1-3-36-32-27(21-4-7-25(30)8-5-21)22-11-16-34(17-12-22)29(2)13-18-33(19-14-29)28(35)24-6-9-26-23(20-24)10-15-31-26/h4-10,15,20,22,31H,3,11-14,16-19H2,1-2H3/b32-27+.
What are the key properties of [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1H-indol-5-yl)methanone?
[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1H-indol-5-yl)methanone has a molecular weight of 551.53 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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]-(1H-indol-5-yl)methanone is sourced from PubChem (CID 11168844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).