methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[[(E)-4-methylpent-2-enyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate

C27H31N5O3 — CID 26144684

IUPACmethyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[[(E)-4-methylpent-2-enyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(C)=O)c2cc(NC/C=C/C(C)C)cnc2n1CCc1c[nH]c2ccccc12
InChIInChI=1S/C27H31N5O3/c1-17(2)8-7-12-28-20-14-22-24(31-18(3)33)25(27(34)35-4)32(26(22)30-16-20)13-11-19-15-29-23-10-6-5-9-21(19)23/h5-10,14-17,28-29H,11-13H2,1-4H3,(H,31,33)/b8-7+
InChIKeyHXCWDFKLDMYETK-BQYQJAHWSA-N
MW473.58 g/mol
LogP5.13
Rot. Bonds9

About methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[[(E)-4-methylpent-2-enyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[[(E)-4-methylpent-2-enyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26144684) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[[(E)-4-methylpent-2-enyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[[(E)-4-methylpent-2-enyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID26144684
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Namemethyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[[(E)-4-methylpent-2-enyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(C)=O)c2cc(NC/C=C/C(C)C)cnc2n1CCc1c[nH]c2ccccc12
InChIInChI=1S/C27H31N5O3/c1-17(2)8-7-12-28-20-14-22-24(31-18(3)33)25(27(34)35-4)32(26(22)30-16-20)13-11-19-15-29-23-10-6-5-9-21(19)23/h5-10,14-17,28-29H,11-13H2,1-4H3,(H,31,33)/b8-7+
InChIKeyHXCWDFKLDMYETK-BQYQJAHWSA-N
XLogP5.13
TPSA101.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.58
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[[(E)-4-methylpent-2-enyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of 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) is methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[[(E)-4-methylpent-2-enyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[[(E)-4-methylpent-2-enyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[[(E)-4-methylpent-2-enyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(C)=O)c2cc(NC/C=C/C(C)C)cnc2n1CCc1c[nH]c2ccccc12.
What is the InChIKey of methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[[(E)-4-methylpent-2-enyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is HXCWDFKLDMYETK-BQYQJAHWSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-17(2)8-7-12-28-20-14-22-24(31-18(3)33)25(27(34)35-4)32(26(22)30-16-20)13-11-19-15-29-23-10-6-5-9-21(19)23/h5-10,14-17,28-29H,11-13H2,1-4H3,(H,31,33)/b8-7+.
What are the key properties of methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[[(E)-4-methylpent-2-enyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[[(E)-4-methylpent-2-enyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 473.58 g/mol, XLogP of 5.13, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[[(E)-4-methylpent-2-enyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26144684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).