2-[4-[[5-[[(1S)-1-(5-cyclopropyl-2-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid

C35H33N3O3 — CID 71074943

IUPAC2-[4-[[5-[[(1S)-1-(5-cyclopropyl-2-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(C4CC4)cn3)cc12
InChIInChI=1S/C35H33N3O3/c1-21-23(3)38(20-24-8-10-26(11-9-24)29-6-4-5-7-30(29)35(40)41)33-17-15-27(18-31(21)33)34(39)37-22(2)32-16-14-28(19-36-32)25-12-13-25/h4-11,14-19,22,25H,12-13,20H2,1-3H3,(H,37,39)(H,40,41)/t22-/m0/s1
InChIKeyUYRROCNOXLJOQD-QFIPXVFZSA-N
MW543.67 g/mol
LogP7.44
Rot. Bonds8

About 2-[4-[[5-[[(1S)-1-(5-cyclopropyl-2-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[5-[[(1S)-1-(5-cyclopropyl-2-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71074943) has the molecular formula C35H33N3O3 and a molecular weight of 543.67 g/mol. Its IUPAC name is 2-[4-[[5-[[(1S)-1-(5-cyclopropyl-2-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-[[(1S)-1-(5-cyclopropyl-2-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
PubChem CID71074943
Molecular FormulaC35H33N3O3
Molecular Weight543.67 g/mol
Exact Mass543.25
IUPAC Name2-[4-[[5-[[(1S)-1-(5-cyclopropyl-2-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(C4CC4)cn3)cc12
InChIInChI=1S/C35H33N3O3/c1-21-23(3)38(20-24-8-10-26(11-9-24)29-6-4-5-7-30(29)35(40)41)33-17-15-27(18-31(21)33)34(39)37-22(2)32-16-14-28(19-36-32)25-12-13-25/h4-11,14-19,22,25H,12-13,20H2,1-3H3,(H,37,39)(H,40,41)/t22-/m0/s1
InChIKeyUYRROCNOXLJOQD-QFIPXVFZSA-N
XLogP7.44
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.67
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[5-[[(1S)-1-(5-cyclopropyl-2-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-[[(1S)-1-(5-cyclopropyl-2-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (CID 71074943) is 2-[4-[[5-[[(1S)-1-(5-cyclopropyl-2-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-[[(1S)-1-(5-cyclopropyl-2-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-[[(1S)-1-(5-cyclopropyl-2-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(C4CC4)cn3)cc12.
What is the InChIKey of 2-[4-[[5-[[(1S)-1-(5-cyclopropyl-2-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is UYRROCNOXLJOQD-QFIPXVFZSA-N. The full InChI is InChI=1S/C35H33N3O3/c1-21-23(3)38(20-24-8-10-26(11-9-24)29-6-4-5-7-30(29)35(40)41)33-17-15-27(18-31(21)33)34(39)37-22(2)32-16-14-28(19-36-32)25-12-13-25/h4-11,14-19,22,25H,12-13,20H2,1-3H3,(H,37,39)(H,40,41)/t22-/m0/s1.
What are the key properties of 2-[4-[[5-[[(1S)-1-(5-cyclopropyl-2-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-[[(1S)-1-(5-cyclopropyl-2-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 543.67 g/mol, XLogP of 7.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[[(1S)-1-(5-cyclopropyl-2-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71074943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).