3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-benzoyl-1-[(4-chlorophenyl)methyl]indol-2-yl]-2,2-dimethylpropanoic acid

C38H35ClN2O5 — CID 46227656

IUPAC3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-benzoyl-1-[(4-chlorophenyl)methyl]indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(=O)N1c2ccccc2C[C@H]1COc1ccc2c(c1)c(C(=O)c1ccccc1)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C38H35ClN2O5/c1-24(42)41-29(19-27-11-7-8-12-32(27)41)23-46-30-17-18-33-31(20-30)35(36(43)26-9-5-4-6-10-26)34(21-38(2,3)37(44)45)40(33)22-25-13-15-28(39)16-14-25/h4-18,20,29H,19,21-23H2,1-3H3,(H,44,45)/t29-/m0/s1
InChIKeyRXXTZBSQDZRMAN-LJAQVGFWSA-N
MW635.16 g/mol
LogP7.58
Rot. Bonds10

About 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-benzoyl-1-[(4-chlorophenyl)methyl]indol-2-yl]-2,2-dimethylpropanoic acid

3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-benzoyl-1-[(4-chlorophenyl)methyl]indol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 46227656) has the molecular formula C38H35ClN2O5 and a molecular weight of 635.16 g/mol. Its IUPAC name is 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-benzoyl-1-[(4-chlorophenyl)methyl]indol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-benzoyl-1-[(4-chlorophenyl)methyl]indol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID46227656
Molecular FormulaC38H35ClN2O5
Molecular Weight635.16 g/mol
Exact Mass634.22
IUPAC Name3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-benzoyl-1-[(4-chlorophenyl)methyl]indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(=O)N1c2ccccc2C[C@H]1COc1ccc2c(c1)c(C(=O)c1ccccc1)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C38H35ClN2O5/c1-24(42)41-29(19-27-11-7-8-12-32(27)41)23-46-30-17-18-33-31(20-30)35(36(43)26-9-5-4-6-10-26)34(21-38(2,3)37(44)45)40(33)22-25-13-15-28(39)16-14-25/h4-18,20,29H,19,21-23H2,1-3H3,(H,44,45)/t29-/m0/s1
InChIKeyRXXTZBSQDZRMAN-LJAQVGFWSA-N
XLogP7.58
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.16
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-benzoyl-1-[(4-chlorophenyl)methyl]indol-2-yl]-2,2-dimethylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-benzoyl-1-[(4-chlorophenyl)methyl]indol-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-benzoyl-1-[(4-chlorophenyl)methyl]indol-2-yl]-2,2-dimethylpropanoic acid (CID 46227656) is 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-benzoyl-1-[(4-chlorophenyl)methyl]indol-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-benzoyl-1-[(4-chlorophenyl)methyl]indol-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-benzoyl-1-[(4-chlorophenyl)methyl]indol-2-yl]-2,2-dimethylpropanoic acid is CC(=O)N1c2ccccc2C[C@H]1COc1ccc2c(c1)c(C(=O)c1ccccc1)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-benzoyl-1-[(4-chlorophenyl)methyl]indol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is RXXTZBSQDZRMAN-LJAQVGFWSA-N. The full InChI is InChI=1S/C38H35ClN2O5/c1-24(42)41-29(19-27-11-7-8-12-32(27)41)23-46-30-17-18-33-31(20-30)35(36(43)26-9-5-4-6-10-26)34(21-38(2,3)37(44)45)40(33)22-25-13-15-28(39)16-14-25/h4-18,20,29H,19,21-23H2,1-3H3,(H,44,45)/t29-/m0/s1.
What are the key properties of 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-benzoyl-1-[(4-chlorophenyl)methyl]indol-2-yl]-2,2-dimethylpropanoic acid?
3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-benzoyl-1-[(4-chlorophenyl)methyl]indol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 635.16 g/mol, XLogP of 7.58, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-benzoyl-1-[(4-chlorophenyl)methyl]indol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 46227656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).