tert-butyl 2-[4-[[5-[[(1S)-1-(6-bromo-2-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate

C36H36BrN3O3 — CID 89251914

IUPACtert-butyl 2-[4-[[5-[[(1S)-1-(6-bromo-2-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(Br)n3)cc12
InChIInChI=1S/C36H36BrN3O3/c1-22-24(3)40(32-19-18-27(20-30(22)32)34(41)38-23(2)31-12-9-13-33(37)39-31)21-25-14-16-26(17-15-25)28-10-7-8-11-29(28)35(42)43-36(4,5)6/h7-20,23H,21H2,1-6H3,(H,38,41)/t23-/m0/s1
InChIKeyNUSWRXPNJJMMTL-QHCPKHFHSA-N
MW638.61 g/mol
LogP8.58
Rot. Bonds7

About tert-butyl 2-[4-[[5-[[(1S)-1-(6-bromo-2-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate

tert-butyl 2-[4-[[5-[[(1S)-1-(6-bromo-2-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate (PubChem CID 89251914) has the molecular formula C36H36BrN3O3 and a molecular weight of 638.61 g/mol. Its IUPAC name is tert-butyl 2-[4-[[5-[[(1S)-1-(6-bromo-2-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[5-[[(1S)-1-(6-bromo-2-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
PubChem CID89251914
Molecular FormulaC36H36BrN3O3
Molecular Weight638.61 g/mol
Exact Mass637.19
IUPAC Nametert-butyl 2-[4-[[5-[[(1S)-1-(6-bromo-2-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(Br)n3)cc12
InChIInChI=1S/C36H36BrN3O3/c1-22-24(3)40(32-19-18-27(20-30(22)32)34(41)38-23(2)31-12-9-13-33(37)39-31)21-25-14-16-26(17-15-25)28-10-7-8-11-29(28)35(42)43-36(4,5)6/h7-20,23H,21H2,1-6H3,(H,38,41)/t23-/m0/s1
InChIKeyNUSWRXPNJJMMTL-QHCPKHFHSA-N
XLogP8.58
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.61
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[4-[[5-[1-(6-bromo-2-pyridinyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
CID 89251884
tert-butyl 2-[4-[[5-[1-(6-cyclopropyl-2-pyridinyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
CID 71074863
tert-butyl 2-[4-[[5-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
CID 78008394
tert-butyl 2-[4-[[2,3-dimethyl-5-[[(1R)-1-piperidin-4-ylethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate
CID 71090112
tert-butyl 2-[4-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-5-methylbenzoate
CID 126554014
ethyl 2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylate
CID 71075103
tert-butyl 2-[4-[[2,3-dimethyl-5-(phenacylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate
CID 71099414
2-[4-[[2,3-dimethyl-5-[[(1S)-1-pyridin-2-ylethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 54579802
1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2,3-dimethyl-N-[1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide
CID 71075682
2-[4-[[2,3-dimethyl-5-[1-[5-(trifluoromethyl)-2-pyridinyl]ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 71109777
2-[4-[[2,3-dimethyl-5-[1-(5-propan-2-yl-3-pyridinyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 78011156
2-[4-[[2,3-dimethyl-5-[[(1S)-1-(5-propan-2-yl-3-pyridinyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 71109389

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[5-[[(1S)-1-(6-bromo-2-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[[5-[[(1S)-1-(6-bromo-2-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate (CID 89251914) is tert-butyl 2-[4-[[5-[[(1S)-1-(6-bromo-2-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[[5-[[(1S)-1-(6-bromo-2-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[[5-[[(1S)-1-(6-bromo-2-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(Br)n3)cc12.
What is the InChIKey of tert-butyl 2-[4-[[5-[[(1S)-1-(6-bromo-2-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate?
The InChIKey is NUSWRXPNJJMMTL-QHCPKHFHSA-N. The full InChI is InChI=1S/C36H36BrN3O3/c1-22-24(3)40(32-19-18-27(20-30(22)32)34(41)38-23(2)31-12-9-13-33(37)39-31)21-25-14-16-26(17-15-25)28-10-7-8-11-29(28)35(42)43-36(4,5)6/h7-20,23H,21H2,1-6H3,(H,38,41)/t23-/m0/s1.
What are the key properties of tert-butyl 2-[4-[[5-[[(1S)-1-(6-bromo-2-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate?
tert-butyl 2-[4-[[5-[[(1S)-1-(6-bromo-2-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate has a molecular weight of 638.61 g/mol, XLogP of 8.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[5-[[(1S)-1-(6-bromo-2-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 89251914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).