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

C37H35N3O5 — CID 54579784

IUPAC2-[4-[[2,3-dimethyl-5-[[(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@H]3CCN(C(=O)OCc4ccccc4)C3)cc12
InChIInChI=1S/C37H35N3O5/c1-24-25(2)40(21-26-12-14-28(15-13-26)31-10-6-7-11-32(31)36(42)43)34-17-16-29(20-33(24)34)35(41)38-30-18-19-39(22-30)37(44)45-23-27-8-4-3-5-9-27/h3-17,20,30H,18-19,21-23H2,1-2H3,(H,38,41)(H,42,43)/t30-/m0/s1
InChIKeyFYVMMEFHWHANIE-PMERELPUSA-N
MW601.70 g/mol
LogP6.81
Rot. Bonds8

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

2-[4-[[2,3-dimethyl-5-[[(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 54579784) has the molecular formula C37H35N3O5 and a molecular weight of 601.70 g/mol. Its IUPAC name is 2-[4-[[2,3-dimethyl-5-[[(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2,3-dimethyl-5-[[(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
PubChem CID54579784
Molecular FormulaC37H35N3O5
Molecular Weight601.70 g/mol
Exact Mass601.26
IUPAC Name2-[4-[[2,3-dimethyl-5-[[(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@H]3CCN(C(=O)OCc4ccccc4)C3)cc12
InChIInChI=1S/C37H35N3O5/c1-24-25(2)40(21-26-12-14-28(15-13-26)31-10-6-7-11-32(31)36(42)43)34-17-16-29(20-33(24)34)35(41)38-30-18-19-39(22-30)37(44)45-23-27-8-4-3-5-9-27/h3-17,20,30H,18-19,21-23H2,1-2H3,(H,38,41)(H,42,43)/t30-/m0/s1
InChIKeyFYVMMEFHWHANIE-PMERELPUSA-N
XLogP6.81
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.70
LogP ≤ 56.81
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-[[(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2,3-dimethyl-5-[[(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (CID 54579784) is 2-[4-[[2,3-dimethyl-5-[[(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2,3-dimethyl-5-[[(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2,3-dimethyl-5-[[(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@H]3CCN(C(=O)OCc4ccccc4)C3)cc12.
What is the InChIKey of 2-[4-[[2,3-dimethyl-5-[[(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is FYVMMEFHWHANIE-PMERELPUSA-N. The full InChI is InChI=1S/C37H35N3O5/c1-24-25(2)40(21-26-12-14-28(15-13-26)31-10-6-7-11-32(31)36(42)43)34-17-16-29(20-33(24)34)35(41)38-30-18-19-39(22-30)37(44)45-23-27-8-4-3-5-9-27/h3-17,20,30H,18-19,21-23H2,1-2H3,(H,38,41)(H,42,43)/t30-/m0/s1.
What are the key properties of 2-[4-[[2,3-dimethyl-5-[[(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2,3-dimethyl-5-[[(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 601.70 g/mol, XLogP of 6.81, 8 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-[[(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 54579784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).