N-(4-bromophenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoylamino]cyclohexane-1-carboxamide

C25H29BrN4O3 — CID 177382643

IUPACN-(4-bromophenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoylamino]cyclohexane-1-carboxamide
SMILESCOc1ccc2[nH]cc(CCNC(=O)NC3(C(=O)Nc4ccc(Br)cc4)CCCCC3)c2c1
InChIInChI=1S/C25H29BrN4O3/c1-33-20-9-10-22-21(15-20)17(16-28-22)11-14-27-24(32)30-25(12-3-2-4-13-25)23(31)29-19-7-5-18(26)6-8-19/h5-10,15-16,28H,2-4,11-14H2,1H3,(H,29,31)(H2,27,30,32)
InChIKeyJYGXMLSQXJFHRO-UHFFFAOYSA-N
MW513.44 g/mol
LogP5.12
Rot. Bonds7

About N-(4-bromophenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoylamino]cyclohexane-1-carboxamide

N-(4-bromophenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoylamino]cyclohexane-1-carboxamide (PubChem CID 177382643) has the molecular formula C25H29BrN4O3 and a molecular weight of 513.44 g/mol. Its IUPAC name is N-(4-bromophenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoylamino]cyclohexane-1-carboxamide
PubChem CID177382643
Molecular FormulaC25H29BrN4O3
Molecular Weight513.44 g/mol
Exact Mass512.14
IUPAC NameN-(4-bromophenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoylamino]cyclohexane-1-carboxamide
SMILESCOc1ccc2[nH]cc(CCNC(=O)NC3(C(=O)Nc4ccc(Br)cc4)CCCCC3)c2c1
InChIInChI=1S/C25H29BrN4O3/c1-33-20-9-10-22-21(15-20)17(16-28-22)11-14-27-24(32)30-25(12-3-2-4-13-25)23(31)29-19-7-5-18(26)6-8-19/h5-10,15-16,28H,2-4,11-14H2,1H3,(H,29,31)(H2,27,30,32)
InChIKeyJYGXMLSQXJFHRO-UHFFFAOYSA-N
XLogP5.12
TPSA95.25 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.44
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(4-propan-2-ylphenyl)urea
CID 23605243
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N-[4-[2-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2-oxoethyl]phenyl]cyclopropanecarboxamide
CID 71926324
1-(2-bromophenyl)-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea
CID 17171258
1-benzyl-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea
CID 18947306
potassium;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide;hydroxide
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CID 172894834
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ethyl 3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-oxopropanoate
CID 18794243
2-[1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)cyclohexyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 155486631
(2R)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]oxolane-2-carboxamide
CID 7068767
N-[2-(1H-indol-3-yl)ethyl]-1-(5-methoxy-1H-indol-3-yl)cyclopropane-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoylamino]cyclohexane-1-carboxamide?
The IUPAC name of N-(4-bromophenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoylamino]cyclohexane-1-carboxamide (CID 177382643) is N-(4-bromophenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoylamino]cyclohexane-1-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoylamino]cyclohexane-1-carboxamide is COc1ccc2[nH]cc(CCNC(=O)NC3(C(=O)Nc4ccc(Br)cc4)CCCCC3)c2c1.
What is the InChIKey of N-(4-bromophenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoylamino]cyclohexane-1-carboxamide?
The InChIKey is JYGXMLSQXJFHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN4O3/c1-33-20-9-10-22-21(15-20)17(16-28-22)11-14-27-24(32)30-25(12-3-2-4-13-25)23(31)29-19-7-5-18(26)6-8-19/h5-10,15-16,28H,2-4,11-14H2,1H3,(H,29,31)(H2,27,30,32).
What are the key properties of N-(4-bromophenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoylamino]cyclohexane-1-carboxamide?
N-(4-bromophenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoylamino]cyclohexane-1-carboxamide has a molecular weight of 513.44 g/mol, XLogP of 5.12, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 177382643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).