methyl 5-[[(1S)-1-cyclohexylethyl]amino]-3-(furan-2-carbonylamino)-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridine-2-carboxylate

C25H32N4O5 — CID 26145504

IUPACmethyl 5-[[(1S)-1-cyclohexylethyl]amino]-3-(furan-2-carbonylamino)-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOCCn1c(C(=O)OC)c(NC(=O)c2ccco2)c2cc(N[C@@H](C)C3CCCCC3)cnc21
InChIInChI=1S/C25H32N4O5/c1-16(17-8-5-4-6-9-17)27-18-14-19-21(28-24(30)20-10-7-12-34-20)22(25(31)33-3)29(11-13-32-2)23(19)26-15-18/h7,10,12,14-17,27H,4-6,8-9,11,13H2,1-3H3,(H,28,30)/t16-/m0/s1
InChIKeyQNBWYUUGDWODDS-INIZCTEOSA-N
MW468.55 g/mol
LogP4.70
Rot. Bonds9

About methyl 5-[[(1S)-1-cyclohexylethyl]amino]-3-(furan-2-carbonylamino)-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-[[(1S)-1-cyclohexylethyl]amino]-3-(furan-2-carbonylamino)-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26145504) has the molecular formula C25H32N4O5 and a molecular weight of 468.55 g/mol. Its IUPAC name is methyl 5-[[(1S)-1-cyclohexylethyl]amino]-3-(furan-2-carbonylamino)-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(1S)-1-cyclohexylethyl]amino]-3-(furan-2-carbonylamino)-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID26145504
Molecular FormulaC25H32N4O5
Molecular Weight468.55 g/mol
Exact Mass468.24
IUPAC Namemethyl 5-[[(1S)-1-cyclohexylethyl]amino]-3-(furan-2-carbonylamino)-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOCCn1c(C(=O)OC)c(NC(=O)c2ccco2)c2cc(N[C@@H](C)C3CCCCC3)cnc21
InChIInChI=1S/C25H32N4O5/c1-16(17-8-5-4-6-9-17)27-18-14-19-21(28-24(30)20-10-7-12-34-20)22(25(31)33-3)29(11-13-32-2)23(19)26-15-18/h7,10,12,14-17,27H,4-6,8-9,11,13H2,1-3H3,(H,28,30)/t16-/m0/s1
InChIKeyQNBWYUUGDWODDS-INIZCTEOSA-N
XLogP4.70
TPSA107.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 5-[[(1S)-1-cyclohexylethyl]amino]-3-(furan-2-carbonylamino)-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridine-2-carboxylate with MolForge

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Related Compounds

methyl 3-(furan-2-carbonylamino)-5-(4-hydroxybutan-2-ylamino)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
CID 45159807
methyl 1-(2-methoxyethyl)-5-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26232023
methyl 5-(cyclohexylamino)-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26137108
methyl 5-(cycloheptylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26223868
methyl 1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)-5-(thian-4-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26146932
methyl 5-(cyclohexylamino)-3-[[(2R)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26213926
methyl 1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)-5-[(4-propan-2-yloxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45159891
methyl 1-(2-methoxyethyl)-3-(3-methylbutanoylamino)-5-[(4-methylphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26223901
methyl 5-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-3-[[(2S)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26145394
methyl 5-(1-hydroxypropan-2-ylamino)-3-(oxolane-2-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45163008
methyl 3-benzamido-5-(cyclohexylamino)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26137168
methyl 3-(furan-3-carbonylamino)-5-[[(2S)-1-methoxypropan-2-yl]amino]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26224958

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(1S)-1-cyclohexylethyl]amino]-3-(furan-2-carbonylamino)-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[[(1S)-1-cyclohexylethyl]amino]-3-(furan-2-carbonylamino)-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26145504) is methyl 5-[[(1S)-1-cyclohexylethyl]amino]-3-(furan-2-carbonylamino)-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[[(1S)-1-cyclohexylethyl]amino]-3-(furan-2-carbonylamino)-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[[(1S)-1-cyclohexylethyl]amino]-3-(furan-2-carbonylamino)-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is COCCn1c(C(=O)OC)c(NC(=O)c2ccco2)c2cc(N[C@@H](C)C3CCCCC3)cnc21.
What is the InChIKey of methyl 5-[[(1S)-1-cyclohexylethyl]amino]-3-(furan-2-carbonylamino)-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is QNBWYUUGDWODDS-INIZCTEOSA-N. The full InChI is InChI=1S/C25H32N4O5/c1-16(17-8-5-4-6-9-17)27-18-14-19-21(28-24(30)20-10-7-12-34-20)22(25(31)33-3)29(11-13-32-2)23(19)26-15-18/h7,10,12,14-17,27H,4-6,8-9,11,13H2,1-3H3,(H,28,30)/t16-/m0/s1.
What are the key properties of methyl 5-[[(1S)-1-cyclohexylethyl]amino]-3-(furan-2-carbonylamino)-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-[[(1S)-1-cyclohexylethyl]amino]-3-(furan-2-carbonylamino)-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 468.55 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(1S)-1-cyclohexylethyl]amino]-3-(furan-2-carbonylamino)-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26145504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).