methyl 1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)-5-[(4-propan-2-yloxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate

C31H36N4O5 — CID 45159891

IUPACmethyl 1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)-5-[(4-propan-2-yloxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOCCn1c(C(=O)OC)c(NC(=O)CCc2ccccc2)c2cc(NCc3ccc(OC(C)C)cc3)cnc21
InChIInChI=1S/C31H36N4O5/c1-21(2)40-25-13-10-23(11-14-25)19-32-24-18-26-28(34-27(36)15-12-22-8-6-5-7-9-22)29(31(37)39-4)35(16-17-38-3)30(26)33-20-24/h5-11,13-14,18,20-21,32H,12,15-17,19H2,1-4H3,(H,34,36)
InChIKeyCBXOSILOAMDNKB-UHFFFAOYSA-N
MW544.65 g/mol
LogP5.44
Rot. Bonds13

About methyl 1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)-5-[(4-propan-2-yloxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)-5-[(4-propan-2-yloxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 45159891) has the molecular formula C31H36N4O5 and a molecular weight of 544.65 g/mol. Its IUPAC name is methyl 1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)-5-[(4-propan-2-yloxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)-5-[(4-propan-2-yloxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID45159891
Molecular FormulaC31H36N4O5
Molecular Weight544.65 g/mol
Exact Mass544.27
IUPAC Namemethyl 1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)-5-[(4-propan-2-yloxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOCCn1c(C(=O)OC)c(NC(=O)CCc2ccccc2)c2cc(NCc3ccc(OC(C)C)cc3)cnc21
InChIInChI=1S/C31H36N4O5/c1-21(2)40-25-13-10-23(11-14-25)19-32-24-18-26-28(34-27(36)15-12-22-8-6-5-7-9-22)29(31(37)39-4)35(16-17-38-3)30(26)33-20-24/h5-11,13-14,18,20-21,32H,12,15-17,19H2,1-4H3,(H,34,36)
InChIKeyCBXOSILOAMDNKB-UHFFFAOYSA-N
XLogP5.44
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.65
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 1-(2-methoxyethyl)-5-[(4-methoxyphenyl)methylamino]-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26135170
methyl 5-[(3-fluorophenyl)methylamino]-1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26145173
methyl 1-(2-methoxyethyl)-5-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26232023
methyl 1-(2-methoxyethyl)-3-(3-methylbutanoylamino)-5-[(4-methylphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26223901
methyl 5-[(3,4-dimethoxyphenyl)methylamino]-1-(2-methoxyethyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45161259
methyl 1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)-5-(thian-4-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26146932
methyl 1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)-5-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26138859
methyl 5-[(4-hydroxyphenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26223333
methyl 5-[(4-methoxycarbonylphenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26133169
methyl 5-[(3,4-dimethoxyphenyl)methylamino]-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45160946
methyl 3-[(2-methoxyacetyl)amino]-5-[(5-methylfuran-2-yl)methylamino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26230085
methyl 3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)-5-[(4-propan-2-ylphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26220990

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)-5-[(4-propan-2-yloxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)-5-[(4-propan-2-yloxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 45159891) is methyl 1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)-5-[(4-propan-2-yloxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)-5-[(4-propan-2-yloxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)-5-[(4-propan-2-yloxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate is COCCn1c(C(=O)OC)c(NC(=O)CCc2ccccc2)c2cc(NCc3ccc(OC(C)C)cc3)cnc21.
What is the InChIKey of methyl 1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)-5-[(4-propan-2-yloxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is CBXOSILOAMDNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O5/c1-21(2)40-25-13-10-23(11-14-25)19-32-24-18-26-28(34-27(36)15-12-22-8-6-5-7-9-22)29(31(37)39-4)35(16-17-38-3)30(26)33-20-24/h5-11,13-14,18,20-21,32H,12,15-17,19H2,1-4H3,(H,34,36).
What are the key properties of methyl 1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)-5-[(4-propan-2-yloxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)-5-[(4-propan-2-yloxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 544.65 g/mol, XLogP of 5.44, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)-5-[(4-propan-2-yloxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45159891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).