methyl (1R,2R)-5-bromo-1-(4-methoxyanilino)-2,3-dihydro-1H-indene-2-carboxylate

C18H18BrNO3 — CID 71662013

IUPACmethyl (1R,2R)-5-bromo-1-(4-methoxyanilino)-2,3-dihydro-1H-indene-2-carboxylate
SMILESCOC(=O)[C@@H]1Cc2cc(Br)ccc2[C@@H]1Nc1ccc(OC)cc1
InChIInChI=1S/C18H18BrNO3/c1-22-14-6-4-13(5-7-14)20-17-15-8-3-12(19)9-11(15)10-16(17)18(21)23-2/h3-9,16-17,20H,10H2,1-2H3/t16-,17+/m1/s1
InChIKeyLWKMEVPNGLTWGB-SJORKVTESA-N
MW376.25 g/mol
LogP3.96
Rot. Bonds4

About methyl (1R,2R)-5-bromo-1-(4-methoxyanilino)-2,3-dihydro-1H-indene-2-carboxylate

methyl (1R,2R)-5-bromo-1-(4-methoxyanilino)-2,3-dihydro-1H-indene-2-carboxylate (PubChem CID 71662013) has the molecular formula C18H18BrNO3 and a molecular weight of 376.25 g/mol. Its IUPAC name is methyl (1R,2R)-5-bromo-1-(4-methoxyanilino)-2,3-dihydro-1H-indene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R)-5-bromo-1-(4-methoxyanilino)-2,3-dihydro-1H-indene-2-carboxylate
PubChem CID71662013
Molecular FormulaC18H18BrNO3
Molecular Weight376.25 g/mol
Exact Mass375.05
IUPAC Namemethyl (1R,2R)-5-bromo-1-(4-methoxyanilino)-2,3-dihydro-1H-indene-2-carboxylate
SMILESCOC(=O)[C@@H]1Cc2cc(Br)ccc2[C@@H]1Nc1ccc(OC)cc1
InChIInChI=1S/C18H18BrNO3/c1-22-14-6-4-13(5-7-14)20-17-15-8-3-12(19)9-11(15)10-16(17)18(21)23-2/h3-9,16-17,20H,10H2,1-2H3/t16-,17+/m1/s1
InChIKeyLWKMEVPNGLTWGB-SJORKVTESA-N
XLogP3.96
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl 1-amino-5-methoxy-2,3-dihydro-1H-indene-2-carboxylate
CID 115032558
6-bromo-N-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 63627261
5-bromo-1-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
CID 115047924
tert-butyl N-[(2R)-5-bromo-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 176982067
methyl 4-(4-methoxyanilino)cyclohexane-1-carboxylate
CID 13394768
methyl (3R)-6-bromo-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 139684475
dimethyl 6-[[6,7-bis(methoxycarbonyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate
CID 177312136
dimethyl (1S,2S,3S)-4-bromo-3-[(4-methoxybenzoyl)amino]cyclohex-4-ene-1,2-dicarboxylate
CID 135009118
dimethyl (1R,4S,5R,7R)-5-hydroxy-7-(4-methoxyphenyl)cycloheptane-1,4-dicarboxylate
CID 10616838
N-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-4-methoxybenzamide
CID 66663510
(3S)-3-(4-bromoanilino)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 51860132
methyl 6,13-dimethoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxylate
CID 83985276

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R)-5-bromo-1-(4-methoxyanilino)-2,3-dihydro-1H-indene-2-carboxylate?
The IUPAC name of methyl (1R,2R)-5-bromo-1-(4-methoxyanilino)-2,3-dihydro-1H-indene-2-carboxylate (CID 71662013) is methyl (1R,2R)-5-bromo-1-(4-methoxyanilino)-2,3-dihydro-1H-indene-2-carboxylate.
What is the SMILES notation for methyl (1R,2R)-5-bromo-1-(4-methoxyanilino)-2,3-dihydro-1H-indene-2-carboxylate?
The canonical SMILES for methyl (1R,2R)-5-bromo-1-(4-methoxyanilino)-2,3-dihydro-1H-indene-2-carboxylate is COC(=O)[C@@H]1Cc2cc(Br)ccc2[C@@H]1Nc1ccc(OC)cc1.
What is the InChIKey of methyl (1R,2R)-5-bromo-1-(4-methoxyanilino)-2,3-dihydro-1H-indene-2-carboxylate?
The InChIKey is LWKMEVPNGLTWGB-SJORKVTESA-N. The full InChI is InChI=1S/C18H18BrNO3/c1-22-14-6-4-13(5-7-14)20-17-15-8-3-12(19)9-11(15)10-16(17)18(21)23-2/h3-9,16-17,20H,10H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of methyl (1R,2R)-5-bromo-1-(4-methoxyanilino)-2,3-dihydro-1H-indene-2-carboxylate?
methyl (1R,2R)-5-bromo-1-(4-methoxyanilino)-2,3-dihydro-1H-indene-2-carboxylate has a molecular weight of 376.25 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R)-5-bromo-1-(4-methoxyanilino)-2,3-dihydro-1H-indene-2-carboxylate is sourced from PubChem (CID 71662013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).