tert-butyl 2-[4-[[2,3-dimethyl-5-[[(1R)-1-piperidin-4-ylethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate

C36H43N3O3 — CID 71090112

IUPACtert-butyl 2-[4-[[2,3-dimethyl-5-[[(1R)-1-piperidin-4-ylethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)N[C@H](C)C3CCNCC3)cc12
InChIInChI=1S/C36H43N3O3/c1-23-25(3)39(33-16-15-29(21-32(23)33)34(40)38-24(2)27-17-19-37-20-18-27)22-26-11-13-28(14-12-26)30-9-7-8-10-31(30)35(41)42-36(4,5)6/h7-16,21,24,27,37H,17-20,22H2,1-6H3,(H,38,40)/t24-/m1/s1
InChIKeyNDSLEQIVCIWRNZ-XMMPIXPASA-N
MW565.76 g/mol
LogP7.05
Rot. Bonds7

About tert-butyl 2-[4-[[2,3-dimethyl-5-[[(1R)-1-piperidin-4-ylethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate

tert-butyl 2-[4-[[2,3-dimethyl-5-[[(1R)-1-piperidin-4-ylethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate (PubChem CID 71090112) has the molecular formula C36H43N3O3 and a molecular weight of 565.76 g/mol. Its IUPAC name is tert-butyl 2-[4-[[2,3-dimethyl-5-[[(1R)-1-piperidin-4-ylethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[2,3-dimethyl-5-[[(1R)-1-piperidin-4-ylethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate
PubChem CID71090112
Molecular FormulaC36H43N3O3
Molecular Weight565.76 g/mol
Exact Mass565.33
IUPAC Nametert-butyl 2-[4-[[2,3-dimethyl-5-[[(1R)-1-piperidin-4-ylethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)N[C@H](C)C3CCNCC3)cc12
InChIInChI=1S/C36H43N3O3/c1-23-25(3)39(33-16-15-29(21-32(23)33)34(40)38-24(2)27-17-19-37-20-18-27)22-26-11-13-28(14-12-26)30-9-7-8-10-31(30)35(41)42-36(4,5)6/h7-16,21,24,27,37H,17-20,22H2,1-6H3,(H,38,40)/t24-/m1/s1
InChIKeyNDSLEQIVCIWRNZ-XMMPIXPASA-N
XLogP7.05
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.76
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[[5-[1-(6-bromo-2-pyridinyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
CID 89251884
tert-butyl 2-[4-[[5-[[(1S)-1-(6-bromo-2-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
CID 89251914
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
tert-butyl 2-[4-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-5-methylbenzoate
CID 126554014
tert-butyl 2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate;2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 160750444
2-[4-[[5-[benzyl(methyl)carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;tert-butyl 2-[4-[[5-[benzyl(methyl)carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
CID 159868446
2-[4-[[2,3-dimethyl-5-(4-phenylbutan-2-ylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
CID 71074997
1-[[4-(2-carboxyphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid
CID 155557717
2-[4-[[5-[1-(2-ethylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074845

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[2,3-dimethyl-5-[[(1R)-1-piperidin-4-ylethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[[2,3-dimethyl-5-[[(1R)-1-piperidin-4-ylethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate (CID 71090112) is tert-butyl 2-[4-[[2,3-dimethyl-5-[[(1R)-1-piperidin-4-ylethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[[2,3-dimethyl-5-[[(1R)-1-piperidin-4-ylethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[[2,3-dimethyl-5-[[(1R)-1-piperidin-4-ylethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)N[C@H](C)C3CCNCC3)cc12.
What is the InChIKey of tert-butyl 2-[4-[[2,3-dimethyl-5-[[(1R)-1-piperidin-4-ylethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate?
The InChIKey is NDSLEQIVCIWRNZ-XMMPIXPASA-N. The full InChI is InChI=1S/C36H43N3O3/c1-23-25(3)39(33-16-15-29(21-32(23)33)34(40)38-24(2)27-17-19-37-20-18-27)22-26-11-13-28(14-12-26)30-9-7-8-10-31(30)35(41)42-36(4,5)6/h7-16,21,24,27,37H,17-20,22H2,1-6H3,(H,38,40)/t24-/m1/s1.
What are the key properties of tert-butyl 2-[4-[[2,3-dimethyl-5-[[(1R)-1-piperidin-4-ylethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate?
tert-butyl 2-[4-[[2,3-dimethyl-5-[[(1R)-1-piperidin-4-ylethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate has a molecular weight of 565.76 g/mol, XLogP of 7.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[2,3-dimethyl-5-[[(1R)-1-piperidin-4-ylethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 71090112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).