4-[3-[[3-[bis[4-(2-methylpropyl)phenyl]methylamino]phenyl]methyl]indol-1-yl]butanoic acid

C40H46N2O2 — CID 19024811

IUPAC4-[3-[[3-[bis[4-(2-methylpropyl)phenyl]methylamino]phenyl]methyl]indol-1-yl]butanoic acid
SMILESCC(C)Cc1ccc(C(Nc2cccc(Cc3cn(CCCC(=O)O)c4ccccc34)c2)c2ccc(CC(C)C)cc2)cc1
InChIInChI=1S/C40H46N2O2/c1-28(2)23-30-14-18-33(19-15-30)40(34-20-16-31(17-21-34)24-29(3)4)41-36-10-7-9-32(26-36)25-35-27-42(22-8-13-39(43)44)38-12-6-5-11-37(35)38/h5-7,9-12,14-21,26-29,40-41H,8,13,22-25H2,1-4H3,(H,43,44)
InChIKeyMLEBCBXUJZTQRH-UHFFFAOYSA-N
MW586.82 g/mol
LogP9.70
Rot. Bonds14

About 4-[3-[[3-[bis[4-(2-methylpropyl)phenyl]methylamino]phenyl]methyl]indol-1-yl]butanoic acid

4-[3-[[3-[bis[4-(2-methylpropyl)phenyl]methylamino]phenyl]methyl]indol-1-yl]butanoic acid (PubChem CID 19024811) has the molecular formula C40H46N2O2 and a molecular weight of 586.82 g/mol. Its IUPAC name is 4-[3-[[3-[bis[4-(2-methylpropyl)phenyl]methylamino]phenyl]methyl]indol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-[[3-[bis[4-(2-methylpropyl)phenyl]methylamino]phenyl]methyl]indol-1-yl]butanoic acid
PubChem CID19024811
Molecular FormulaC40H46N2O2
Molecular Weight586.82 g/mol
Exact Mass586.36
IUPAC Name4-[3-[[3-[bis[4-(2-methylpropyl)phenyl]methylamino]phenyl]methyl]indol-1-yl]butanoic acid
SMILESCC(C)Cc1ccc(C(Nc2cccc(Cc3cn(CCCC(=O)O)c4ccccc34)c2)c2ccc(CC(C)C)cc2)cc1
InChIInChI=1S/C40H46N2O2/c1-28(2)23-30-14-18-33(19-15-30)40(34-20-16-31(17-21-34)24-29(3)4)41-36-10-7-9-32(26-36)25-35-27-42(22-8-13-39(43)44)38-12-6-5-11-37(35)38/h5-7,9-12,14-21,26-29,40-41H,8,13,22-25H2,1-4H3,(H,43,44)
InChIKeyMLEBCBXUJZTQRH-UHFFFAOYSA-N
XLogP9.70
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.82
LogP ≤ 59.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[3-[bis[4-(2-methylpropyl)phenyl]methylamino]phenyl]methyl]indol-1-yl]butanoic acid?
The IUPAC name of 4-[3-[[3-[bis[4-(2-methylpropyl)phenyl]methylamino]phenyl]methyl]indol-1-yl]butanoic acid (CID 19024811) is 4-[3-[[3-[bis[4-(2-methylpropyl)phenyl]methylamino]phenyl]methyl]indol-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-[[3-[bis[4-(2-methylpropyl)phenyl]methylamino]phenyl]methyl]indol-1-yl]butanoic acid?
The canonical SMILES for 4-[3-[[3-[bis[4-(2-methylpropyl)phenyl]methylamino]phenyl]methyl]indol-1-yl]butanoic acid is CC(C)Cc1ccc(C(Nc2cccc(Cc3cn(CCCC(=O)O)c4ccccc34)c2)c2ccc(CC(C)C)cc2)cc1.
What is the InChIKey of 4-[3-[[3-[bis[4-(2-methylpropyl)phenyl]methylamino]phenyl]methyl]indol-1-yl]butanoic acid?
The InChIKey is MLEBCBXUJZTQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N2O2/c1-28(2)23-30-14-18-33(19-15-30)40(34-20-16-31(17-21-34)24-29(3)4)41-36-10-7-9-32(26-36)25-35-27-42(22-8-13-39(43)44)38-12-6-5-11-37(35)38/h5-7,9-12,14-21,26-29,40-41H,8,13,22-25H2,1-4H3,(H,43,44).
What are the key properties of 4-[3-[[3-[bis[4-(2-methylpropyl)phenyl]methylamino]phenyl]methyl]indol-1-yl]butanoic acid?
4-[3-[[3-[bis[4-(2-methylpropyl)phenyl]methylamino]phenyl]methyl]indol-1-yl]butanoic acid has a molecular weight of 586.82 g/mol, XLogP of 9.70, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[3-[bis[4-(2-methylpropyl)phenyl]methylamino]phenyl]methyl]indol-1-yl]butanoic acid is sourced from PubChem (CID 19024811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).