methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanoylamino)-5-[(1-propan-2-ylpiperidin-4-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate

C31H40N6O4 — CID 45164236

IUPACmethyl 1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanoylamino)-5-[(1-propan-2-ylpiperidin-4-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOCCC(=O)Nc1c(C(=O)OC)n(CCc2c[nH]c3ccccc23)c2ncc(NC3CCN(C(C)C)CC3)cc12
InChIInChI=1S/C31H40N6O4/c1-20(2)36-13-10-22(11-14-36)34-23-17-25-28(35-27(38)12-16-40-3)29(31(39)41-4)37(30(25)33-19-23)15-9-21-18-32-26-8-6-5-7-24(21)26/h5-8,17-20,22,32,34H,9-16H2,1-4H3,(H,35,38)
InChIKeyFYSSNLXGUCGOJN-UHFFFAOYSA-N
MW560.70 g/mol
LogP4.81
Rot. Bonds11

About methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanoylamino)-5-[(1-propan-2-ylpiperidin-4-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanoylamino)-5-[(1-propan-2-ylpiperidin-4-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 45164236) has the molecular formula C31H40N6O4 and a molecular weight of 560.70 g/mol. Its IUPAC name is methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanoylamino)-5-[(1-propan-2-ylpiperidin-4-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanoylamino)-5-[(1-propan-2-ylpiperidin-4-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID45164236
Molecular FormulaC31H40N6O4
Molecular Weight560.70 g/mol
Exact Mass560.31
IUPAC Namemethyl 1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanoylamino)-5-[(1-propan-2-ylpiperidin-4-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOCCC(=O)Nc1c(C(=O)OC)n(CCc2c[nH]c3ccccc23)c2ncc(NC3CCN(C(C)C)CC3)cc12
InChIInChI=1S/C31H40N6O4/c1-20(2)36-13-10-22(11-14-36)34-23-17-25-28(35-27(38)12-16-40-3)29(31(39)41-4)37(30(25)33-19-23)15-9-21-18-32-26-8-6-5-7-24(21)26/h5-8,17-20,22,32,34H,9-16H2,1-4H3,(H,35,38)
InChIKeyFYSSNLXGUCGOJN-UHFFFAOYSA-N
XLogP4.81
TPSA113.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.70
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanoylamino)-5-[(1-propan-2-ylpiperidin-4-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanoylamino)-5-[(1-propan-2-ylpiperidin-4-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanoylamino)-5-[(1-propan-2-ylpiperidin-4-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 45164236) is methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanoylamino)-5-[(1-propan-2-ylpiperidin-4-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanoylamino)-5-[(1-propan-2-ylpiperidin-4-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanoylamino)-5-[(1-propan-2-ylpiperidin-4-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate is COCCC(=O)Nc1c(C(=O)OC)n(CCc2c[nH]c3ccccc23)c2ncc(NC3CCN(C(C)C)CC3)cc12.
What is the InChIKey of methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanoylamino)-5-[(1-propan-2-ylpiperidin-4-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is FYSSNLXGUCGOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O4/c1-20(2)36-13-10-22(11-14-36)34-23-17-25-28(35-27(38)12-16-40-3)29(31(39)41-4)37(30(25)33-19-23)15-9-21-18-32-26-8-6-5-7-24(21)26/h5-8,17-20,22,32,34H,9-16H2,1-4H3,(H,35,38).
What are the key properties of methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanoylamino)-5-[(1-propan-2-ylpiperidin-4-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanoylamino)-5-[(1-propan-2-ylpiperidin-4-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 560.70 g/mol, XLogP of 4.81, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanoylamino)-5-[(1-propan-2-ylpiperidin-4-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45164236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).