ethyl 4-[2-[4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]acetyl]piperazine-1-carboxylate

C26H29N5O4 — CID 138560692

IUPACethyl 4-[2-[4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cc2ccc(-c3cc(NC(=O)C4CC4)nc4[nH]ccc34)cc2)CC1
InChIInChI=1S/C26H29N5O4/c1-2-35-26(34)31-13-11-30(12-14-31)23(32)15-17-3-5-18(6-4-17)21-16-22(29-25(33)19-7-8-19)28-24-20(21)9-10-27-24/h3-6,9-10,16,19H,2,7-8,11-15H2,1H3,(H2,27,28,29,33)
InChIKeyJMAPVIBNWXECEX-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.42
Rot. Bonds6

About ethyl 4-[2-[4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]acetyl]piperazine-1-carboxylate (PubChem CID 138560692) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is ethyl 4-[2-[4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]acetyl]piperazine-1-carboxylate
PubChem CID138560692
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC Nameethyl 4-[2-[4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cc2ccc(-c3cc(NC(=O)C4CC4)nc4[nH]ccc34)cc2)CC1
InChIInChI=1S/C26H29N5O4/c1-2-35-26(34)31-13-11-30(12-14-31)23(32)15-17-3-5-18(6-4-17)21-16-22(29-25(33)19-7-8-19)28-24-20(21)9-10-27-24/h3-6,9-10,16,19H,2,7-8,11-15H2,1H3,(H2,27,28,29,33)
InChIKeyJMAPVIBNWXECEX-UHFFFAOYSA-N
XLogP3.42
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[2-[4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]acetyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]acetyl]piperazine-1-carboxylate (CID 138560692) is ethyl 4-[2-[4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)Cc2ccc(-c3cc(NC(=O)C4CC4)nc4[nH]ccc34)cc2)CC1.
What is the InChIKey of ethyl 4-[2-[4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]acetyl]piperazine-1-carboxylate?
The InChIKey is JMAPVIBNWXECEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-2-35-26(34)31-13-11-30(12-14-31)23(32)15-17-3-5-18(6-4-17)21-16-22(29-25(33)19-7-8-19)28-24-20(21)9-10-27-24/h3-6,9-10,16,19H,2,7-8,11-15H2,1H3,(H2,27,28,29,33).
What are the key properties of ethyl 4-[2-[4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]acetyl]piperazine-1-carboxylate has a molecular weight of 475.55 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 138560692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).