2-[3-(4-chloro-1H-pyrrolo[3,2-c]pyridin-2-yl)-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-phenylmethoxyphenyl]-2-methylpropanoic acid

C36H36ClN3O5 — CID 135062331

IUPAC2-[3-(4-chloro-1H-pyrrolo[3,2-c]pyridin-2-yl)-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-phenylmethoxyphenyl]-2-methylpropanoic acid
SMILESCC(C)(C)OC(=O)NCc1cccc(-c2cc(C(C)(C)C(=O)O)cc(-c3cc4c(Cl)nccc4[nH]3)c2OCc2ccccc2)c1
InChIInChI=1S/C36H36ClN3O5/c1-35(2,3)45-34(43)39-20-23-12-9-13-24(16-23)26-17-25(36(4,5)33(41)42)18-27(31(26)44-21-22-10-7-6-8-11-22)30-19-28-29(40-30)14-15-38-32(28)37/h6-19,40H,20-21H2,1-5H3,(H,39,43)(H,41,42)
InChIKeyHIWKBWSUNBGVGB-UHFFFAOYSA-N
MW626.15 g/mol
LogP8.52
Rot. Bonds9

About 2-[3-(4-chloro-1H-pyrrolo[3,2-c]pyridin-2-yl)-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-phenylmethoxyphenyl]-2-methylpropanoic acid

2-[3-(4-chloro-1H-pyrrolo[3,2-c]pyridin-2-yl)-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-phenylmethoxyphenyl]-2-methylpropanoic acid (PubChem CID 135062331) has the molecular formula C36H36ClN3O5 and a molecular weight of 626.15 g/mol. Its IUPAC name is 2-[3-(4-chloro-1H-pyrrolo[3,2-c]pyridin-2-yl)-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-phenylmethoxyphenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-(4-chloro-1H-pyrrolo[3,2-c]pyridin-2-yl)-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-phenylmethoxyphenyl]-2-methylpropanoic acid
PubChem CID135062331
Molecular FormulaC36H36ClN3O5
Molecular Weight626.15 g/mol
Exact Mass625.23
IUPAC Name2-[3-(4-chloro-1H-pyrrolo[3,2-c]pyridin-2-yl)-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-phenylmethoxyphenyl]-2-methylpropanoic acid
SMILESCC(C)(C)OC(=O)NCc1cccc(-c2cc(C(C)(C)C(=O)O)cc(-c3cc4c(Cl)nccc4[nH]3)c2OCc2ccccc2)c1
InChIInChI=1S/C36H36ClN3O5/c1-35(2,3)45-34(43)39-20-23-12-9-13-24(16-23)26-17-25(36(4,5)33(41)42)18-27(31(26)44-21-22-10-7-6-8-11-22)30-19-28-29(40-30)14-15-38-32(28)37/h6-19,40H,20-21H2,1-5H3,(H,39,43)(H,41,42)
InChIKeyHIWKBWSUNBGVGB-UHFFFAOYSA-N
XLogP8.52
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.15
LogP ≤ 58.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[3-(4-chloro-1H-pyrrolo[3,2-c]pyridin-2-yl)-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-phenylmethoxyphenyl]-2-methylpropanoic acid with MolForge

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Related Compounds

tert-butyl N-[[3-(3-hydroxyphenyl)phenyl]methyl]carbamate
CID 58911434
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CID 164563751
tert-butyl N-[[3-(5-carbamoyl-2-chlorophenyl)phenyl]methyl]carbamate
CID 170714712
2-methyl-2-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazol-1-yl]propanoic acid
CID 171364727
tert-butyl N-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]carbamate
CID 110282100
tert-butyl N-[[3-(3-methyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)phenyl]methyl]carbamate
CID 169003461
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766
tert-butyl N-[3-oxo-3-[(3-phenylmethoxyphenyl)methylamino]propyl]carbamate
CID 55846532
tert-butyl N-[2-[(2-chloro-4-phenylpyridine-3-carbonyl)amino]ethyl]carbamate
CID 22373630
tert-butyl N-[[2-(4-fluoro-1H-indol-2-yl)phenyl]methyl]carbamate
CID 146189334
tert-butyl N-[3-[[N'-methyl-N-[(2-phenylmethoxy-4-pyridinyl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111886873
tert-butyl N-[[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]carbamate
CID 59487175

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chloro-1H-pyrrolo[3,2-c]pyridin-2-yl)-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-phenylmethoxyphenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[3-(4-chloro-1H-pyrrolo[3,2-c]pyridin-2-yl)-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-phenylmethoxyphenyl]-2-methylpropanoic acid (CID 135062331) is 2-[3-(4-chloro-1H-pyrrolo[3,2-c]pyridin-2-yl)-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-phenylmethoxyphenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-(4-chloro-1H-pyrrolo[3,2-c]pyridin-2-yl)-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-phenylmethoxyphenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-(4-chloro-1H-pyrrolo[3,2-c]pyridin-2-yl)-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-phenylmethoxyphenyl]-2-methylpropanoic acid is CC(C)(C)OC(=O)NCc1cccc(-c2cc(C(C)(C)C(=O)O)cc(-c3cc4c(Cl)nccc4[nH]3)c2OCc2ccccc2)c1.
What is the InChIKey of 2-[3-(4-chloro-1H-pyrrolo[3,2-c]pyridin-2-yl)-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-phenylmethoxyphenyl]-2-methylpropanoic acid?
The InChIKey is HIWKBWSUNBGVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36ClN3O5/c1-35(2,3)45-34(43)39-20-23-12-9-13-24(16-23)26-17-25(36(4,5)33(41)42)18-27(31(26)44-21-22-10-7-6-8-11-22)30-19-28-29(40-30)14-15-38-32(28)37/h6-19,40H,20-21H2,1-5H3,(H,39,43)(H,41,42).
What are the key properties of 2-[3-(4-chloro-1H-pyrrolo[3,2-c]pyridin-2-yl)-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-phenylmethoxyphenyl]-2-methylpropanoic acid?
2-[3-(4-chloro-1H-pyrrolo[3,2-c]pyridin-2-yl)-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-phenylmethoxyphenyl]-2-methylpropanoic acid has a molecular weight of 626.15 g/mol, XLogP of 8.52, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chloro-1H-pyrrolo[3,2-c]pyridin-2-yl)-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-phenylmethoxyphenyl]-2-methylpropanoic acid is sourced from PubChem (CID 135062331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).