methyl 4-[3-[(4-bromophenyl)carbamoylamino]propyl-(2,3-dihydro-1H-inden-1-yl)amino]butanoate

C24H30BrN3O3 — CID 139942235

IUPACmethyl 4-[3-[(4-bromophenyl)carbamoylamino]propyl-(2,3-dihydro-1H-inden-1-yl)amino]butanoate
SMILESCOC(=O)CCCN(CCCNC(=O)Nc1ccc(Br)cc1)C1CCc2ccccc21
InChIInChI=1S/C24H30BrN3O3/c1-31-23(29)8-4-16-28(22-14-9-18-6-2-3-7-21(18)22)17-5-15-26-24(30)27-20-12-10-19(25)11-13-20/h2-3,6-7,10-13,22H,4-5,8-9,14-17H2,1H3,(H2,26,27,30)
InChIKeyCOECTZVHZXZLPJ-UHFFFAOYSA-N
MW488.43 g/mol
LogP4.90
Rot. Bonds10

About methyl 4-[3-[(4-bromophenyl)carbamoylamino]propyl-(2,3-dihydro-1H-inden-1-yl)amino]butanoate

methyl 4-[3-[(4-bromophenyl)carbamoylamino]propyl-(2,3-dihydro-1H-inden-1-yl)amino]butanoate (PubChem CID 139942235) has the molecular formula C24H30BrN3O3 and a molecular weight of 488.43 g/mol. Its IUPAC name is methyl 4-[3-[(4-bromophenyl)carbamoylamino]propyl-(2,3-dihydro-1H-inden-1-yl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[3-[(4-bromophenyl)carbamoylamino]propyl-(2,3-dihydro-1H-inden-1-yl)amino]butanoate
PubChem CID139942235
Molecular FormulaC24H30BrN3O3
Molecular Weight488.43 g/mol
Exact Mass487.15
IUPAC Namemethyl 4-[3-[(4-bromophenyl)carbamoylamino]propyl-(2,3-dihydro-1H-inden-1-yl)amino]butanoate
SMILESCOC(=O)CCCN(CCCNC(=O)Nc1ccc(Br)cc1)C1CCc2ccccc21
InChIInChI=1S/C24H30BrN3O3/c1-31-23(29)8-4-16-28(22-14-9-18-6-2-3-7-21(18)22)17-5-15-26-24(30)27-20-12-10-19(25)11-13-20/h2-3,6-7,10-13,22H,4-5,8-9,14-17H2,1H3,(H2,26,27,30)
InChIKeyCOECTZVHZXZLPJ-UHFFFAOYSA-N
XLogP4.90
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.43
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[3-[(4-bromophenyl)carbamoylamino]propyl-(2,3-dihydro-1H-inden-1-yl)amino]butanoate with MolForge

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Related Compounds

methyl 4-[3-[(4-methylphenyl)carbamoylamino]propyl-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoate
CID 139942247
4-[3-[(4-hydroxyphenyl)carbamoylamino]propyl-(6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]butanoic acid
CID 163767170
methyl 5-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]pentanoate
CID 100664309
methyl 3-[(4-bromophenyl)carbamoylamino]propanoate
CID 47361141
methyl 4-[[(3S)-4-(benzylamino)-3-(4-bromo-N-carbamoylanilino)-4-oxobutyl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoate
CID 20771321
3-[2,3-dihydro-1H-inden-1-yl(3-hydroxypropyl)amino]propan-1-ol
CID 111333724
3-[2,3-dihydro-1H-inden-1-yl(3-methoxypropyl)amino]propan-1-ol
CID 111333716
tert-butyl 3-[2,3-dihydro-1H-inden-1-yl(2-hydroxyethyl)amino]propanoate
CID 111799360
N-(4-cyanophenyl)-3-[2,3-dihydro-1H-inden-1-yl(2-hydroxyethyl)amino]propanamide
CID 111332264
4-[[(3S)-3-(4-bromo-N-carbamoylanilino)-4-oxo-4-(propan-2-ylamino)butyl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoic acid
CID 20771328
N-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]-(2-hydroxyethyl)amino]ethyl]ethanesulfonamide
CID 95627739
1-(2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxypropyl)-3-(4-methylphenyl)urea
CID 111347466

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(4-bromophenyl)carbamoylamino]propyl-(2,3-dihydro-1H-inden-1-yl)amino]butanoate?
The IUPAC name of methyl 4-[3-[(4-bromophenyl)carbamoylamino]propyl-(2,3-dihydro-1H-inden-1-yl)amino]butanoate (CID 139942235) is methyl 4-[3-[(4-bromophenyl)carbamoylamino]propyl-(2,3-dihydro-1H-inden-1-yl)amino]butanoate.
What is the SMILES notation for methyl 4-[3-[(4-bromophenyl)carbamoylamino]propyl-(2,3-dihydro-1H-inden-1-yl)amino]butanoate?
The canonical SMILES for methyl 4-[3-[(4-bromophenyl)carbamoylamino]propyl-(2,3-dihydro-1H-inden-1-yl)amino]butanoate is COC(=O)CCCN(CCCNC(=O)Nc1ccc(Br)cc1)C1CCc2ccccc21.
What is the InChIKey of methyl 4-[3-[(4-bromophenyl)carbamoylamino]propyl-(2,3-dihydro-1H-inden-1-yl)amino]butanoate?
The InChIKey is COECTZVHZXZLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN3O3/c1-31-23(29)8-4-16-28(22-14-9-18-6-2-3-7-21(18)22)17-5-15-26-24(30)27-20-12-10-19(25)11-13-20/h2-3,6-7,10-13,22H,4-5,8-9,14-17H2,1H3,(H2,26,27,30).
What are the key properties of methyl 4-[3-[(4-bromophenyl)carbamoylamino]propyl-(2,3-dihydro-1H-inden-1-yl)amino]butanoate?
methyl 4-[3-[(4-bromophenyl)carbamoylamino]propyl-(2,3-dihydro-1H-inden-1-yl)amino]butanoate has a molecular weight of 488.43 g/mol, XLogP of 4.90, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(4-bromophenyl)carbamoylamino]propyl-(2,3-dihydro-1H-inden-1-yl)amino]butanoate is sourced from PubChem (CID 139942235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).