[2-(4-bromophenyl)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoate

C30H29BrN2O4 — CID 3942731

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoate
SMILESCC(C)(C)c1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)OCC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C30H29BrN2O4/c1-30(2,3)22-12-8-20(9-13-22)28(35)33-26(16-21-17-32-25-7-5-4-6-24(21)25)29(36)37-18-27(34)19-10-14-23(31)15-11-19/h4-15,17,26,32H,16,18H2,1-3H3,(H,33,35)
InChIKeyFLZKMJMVAKARHF-UHFFFAOYSA-N
MW561.48 g/mol
LogP6.00
Rot. Bonds8

About [2-(4-bromophenyl)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoate

[2-(4-bromophenyl)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 3942731) has the molecular formula C30H29BrN2O4 and a molecular weight of 561.48 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoate
PubChem CID3942731
Molecular FormulaC30H29BrN2O4
Molecular Weight561.48 g/mol
Exact Mass560.13
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoate
SMILESCC(C)(C)c1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)OCC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C30H29BrN2O4/c1-30(2,3)22-12-8-20(9-13-22)28(35)33-26(16-21-17-32-25-7-5-4-6-24(21)25)29(36)37-18-27(34)19-10-14-23(31)15-11-19/h4-15,17,26,32H,16,18H2,1-3H3,(H,33,35)
InChIKeyFLZKMJMVAKARHF-UHFFFAOYSA-N
XLogP6.00
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.48
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoate (CID 3942731) is [2-(4-bromophenyl)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoate is CC(C)(C)c1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)OCC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is FLZKMJMVAKARHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29BrN2O4/c1-30(2,3)22-12-8-20(9-13-22)28(35)33-26(16-21-17-32-25-7-5-4-6-24(21)25)29(36)37-18-27(34)19-10-14-23(31)15-11-19/h4-15,17,26,32H,16,18H2,1-3H3,(H,33,35).
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
[2-(4-bromophenyl)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 561.48 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 3942731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).