2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

C40H41N3O5 — CID 54669705

IUPAC2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)C3CCN(C(=O)OCc4ccccc4)CC3)cc12
InChIInChI=1S/C40H41N3O5/c1-26-28(3)43(24-29-13-15-32(16-14-29)34-11-7-8-12-35(34)39(45)46)37-18-17-33(23-36(26)37)38(44)41-27(2)31-19-21-42(22-20-31)40(47)48-25-30-9-5-4-6-10-30/h4-18,23,27,31H,19-22,24-25H2,1-3H3,(H,41,44)(H,45,46)/t27-/m0/s1
InChIKeyDZODKUVBVKEFGB-MHZLTWQESA-N
MW643.78 g/mol
LogP7.84
Rot. Bonds9

About 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 54669705) has the molecular formula C40H41N3O5 and a molecular weight of 643.78 g/mol. Its IUPAC name is 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
PubChem CID54669705
Molecular FormulaC40H41N3O5
Molecular Weight643.78 g/mol
Exact Mass643.30
IUPAC Name2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)C3CCN(C(=O)OCc4ccccc4)CC3)cc12
InChIInChI=1S/C40H41N3O5/c1-26-28(3)43(24-29-13-15-32(16-14-29)34-11-7-8-12-35(34)39(45)46)37-18-17-33(23-36(26)37)38(44)41-27(2)31-19-21-42(22-20-31)40(47)48-25-30-9-5-4-6-10-30/h4-18,23,27,31H,19-22,24-25H2,1-3H3,(H,41,44)(H,45,46)/t27-/m0/s1
InChIKeyDZODKUVBVKEFGB-MHZLTWQESA-N
XLogP7.84
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.78
LogP ≤ 57.84
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (CID 54669705) is 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)C3CCN(C(=O)OCc4ccccc4)CC3)cc12.
What is the InChIKey of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is DZODKUVBVKEFGB-MHZLTWQESA-N. The full InChI is InChI=1S/C40H41N3O5/c1-26-28(3)43(24-29-13-15-32(16-14-29)34-11-7-8-12-35(34)39(45)46)37-18-17-33(23-36(26)37)38(44)41-27(2)31-19-21-42(22-20-31)40(47)48-25-30-9-5-4-6-10-30/h4-18,23,27,31H,19-22,24-25H2,1-3H3,(H,41,44)(H,45,46)/t27-/m0/s1.
What are the key properties of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 643.78 g/mol, XLogP of 7.84, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 54669705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).