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

C26H31N5O4 — CID 26226090

IUPACmethyl 1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanoylamino)-5-(propylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCCNc1cnc2c(c1)c(NC(=O)CCOC)c(C(=O)OC)n2CCc1c[nH]c2ccccc12
InChIInChI=1S/C26H31N5O4/c1-4-11-27-18-14-20-23(30-22(32)10-13-34-2)24(26(33)35-3)31(25(20)29-16-18)12-9-17-15-28-21-8-6-5-7-19(17)21/h5-8,14-16,27-28H,4,9-13H2,1-3H3,(H,30,32)
InChIKeyBMUGXTITNLRAOI-UHFFFAOYSA-N
MW477.57 g/mol
LogP4.34
Rot. Bonds11

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

methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanoylamino)-5-(propylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26226090) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanoylamino)-5-(propylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanoylamino)-5-(propylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID26226090
Molecular FormulaC26H31N5O4
Molecular Weight477.57 g/mol
Exact Mass477.24
IUPAC Namemethyl 1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanoylamino)-5-(propylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCCNc1cnc2c(c1)c(NC(=O)CCOC)c(C(=O)OC)n2CCc1c[nH]c2ccccc12
InChIInChI=1S/C26H31N5O4/c1-4-11-27-18-14-20-23(30-22(32)10-13-34-2)24(26(33)35-3)31(25(20)29-16-18)12-9-17-15-28-21-8-6-5-7-19(17)21/h5-8,14-16,27-28H,4,9-13H2,1-3H3,(H,30,32)
InChIKeyBMUGXTITNLRAOI-UHFFFAOYSA-N
XLogP4.34
TPSA110.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-(1-methoxypropan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45161699
methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[[(E)-4-methylpent-2-enyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26144684
methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[(4-methoxy-4-methylpentan-2-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45162118
methyl 3-acetamido-5-(4-hydroxybutan-2-ylamino)-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45164592
methyl 3-acetamido-5-[[(2R)-4-hydroxybutan-2-yl]amino]-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26231850
methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[[(2S)-4-(4-methoxyphenyl)butan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 98237352
methyl 5-[(3,4-dimethoxyphenyl)methylamino]-1-(2-methoxyethyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45161259
methyl 5-(3-hydroxybutylamino)-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45161003
methyl 5-(1,3-benzodioxol-5-ylmethylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45163244
methyl 3-[(2-methoxyacetyl)amino]-5-[(5-methylfuran-2-yl)methylamino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26230085
N-[4-[2-(1H-indol-3-yl)ethylamino]phenyl]pentanamide
CID 112984004
methyl 3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)-5-[(4-methylphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26137766

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanoylamino)-5-(propylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanoylamino)-5-(propylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26226090) is methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanoylamino)-5-(propylamino)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-(propylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanoylamino)-5-(propylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is CCCNc1cnc2c(c1)c(NC(=O)CCOC)c(C(=O)OC)n2CCc1c[nH]c2ccccc12.
What is the InChIKey of methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanoylamino)-5-(propylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is BMUGXTITNLRAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4/c1-4-11-27-18-14-20-23(30-22(32)10-13-34-2)24(26(33)35-3)31(25(20)29-16-18)12-9-17-15-28-21-8-6-5-7-19(17)21/h5-8,14-16,27-28H,4,9-13H2,1-3H3,(H,30,32).
What are the key properties of methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanoylamino)-5-(propylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanoylamino)-5-(propylamino)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 477.57 g/mol, XLogP of 4.34, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanoylamino)-5-(propylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26226090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).