tert-butyl 2-[4-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate

C35H33N3O5 — CID 50919247

IUPACtert-butyl 2-[4-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate
SMILESC[C@H](NC(=O)c1ccc2c(ccn2Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C35H33N3O5/c1-23(25-13-16-29(17-14-25)38(41)42)36-33(39)28-15-18-32-27(21-28)19-20-37(32)22-24-9-11-26(12-10-24)30-7-5-6-8-31(30)34(40)43-35(2,3)4/h5-21,23H,22H2,1-4H3,(H,36,39)/t23-/m0/s1
InChIKeySVNUBTBREFLTRB-QHCPKHFHSA-N
MW575.67 g/mol
LogP7.71
Rot. Bonds8

About tert-butyl 2-[4-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate

tert-butyl 2-[4-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate (PubChem CID 50919247) has the molecular formula C35H33N3O5 and a molecular weight of 575.67 g/mol. Its IUPAC name is tert-butyl 2-[4-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate
PubChem CID50919247
Molecular FormulaC35H33N3O5
Molecular Weight575.67 g/mol
Exact Mass575.24
IUPAC Nametert-butyl 2-[4-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate
SMILESC[C@H](NC(=O)c1ccc2c(ccn2Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C35H33N3O5/c1-23(25-13-16-29(17-14-25)38(41)42)36-33(39)28-15-18-32-27(21-28)19-20-37(32)22-24-9-11-26(12-10-24)30-7-5-6-8-31(30)34(40)43-35(2,3)4/h5-21,23H,22H2,1-4H3,(H,36,39)/t23-/m0/s1
InChIKeySVNUBTBREFLTRB-QHCPKHFHSA-N
XLogP7.71
TPSA103.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.67
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4'-[(2,3-Dimethyl-5-{[(1s)-1-(4-Nitrophenyl)ethyl]carbamoyl}-1h-Indol-1-Yl)methyl]biphenyl-2-Carboxylic Acid
CID 53239854
4'-[(2,3-Dimethyl-5-{[(1s)-1-Phenylpropyl]carbamoyl}-1h-Indol-1-Yl)methyl]biphenyl-2-Carboxylic Acid
CID 44543661
4'-[(2,3-Dimethyl-5-{[(1r)-1-(4-Nitrophenyl)ethyl]carbamoyl}-1h-Indol-1-Yl)methyl]biphenyl-2-Carboxylic Acid
CID 46846227
4''-((2,3-dimethyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46233002
4'-((5-(benzylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46233003
(R)-4'-((2,3-dimethyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074396
(R)-4'-((5-(1-(4-fluorophenyl)ethylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074929
4'-((5-(benzhydrylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71075168
4''-((2-methyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46233001
(S)-4'-((5-((1-(4-nitrophenyl)ethyl)carbamoyl)-1H-indol-1-yl)methyl)-(1,1'-biphenyl)-2-carboxylic acid
CID 50919249
2-[4-[[2,3-Dimethyl-5-[(2-nitrophenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 51049637
2-[4-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 52921716

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate (CID 50919247) is tert-butyl 2-[4-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate is C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl 2-[4-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate?
The InChIKey is SVNUBTBREFLTRB-QHCPKHFHSA-N. The full InChI is InChI=1S/C35H33N3O5/c1-23(25-13-16-29(17-14-25)38(41)42)36-33(39)28-15-18-32-27(21-28)19-20-37(32)22-24-9-11-26(12-10-24)30-7-5-6-8-31(30)34(40)43-35(2,3)4/h5-21,23H,22H2,1-4H3,(H,36,39)/t23-/m0/s1.
What are the key properties of tert-butyl 2-[4-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate?
tert-butyl 2-[4-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate has a molecular weight of 575.67 g/mol, XLogP of 7.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 50919247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).