3,3-bis(cyclopropylmethyl)-5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-one;ethane;molecular hydrogen

C24H32N2O2 — CID 144637020

IUPAC3,3-bis(cyclopropylmethyl)-5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-one;ethane;molecular hydrogen
SMILESCC.COc1cccc(-c2cnc3c(c2)C(CC2CC2)(CC2CC2)C(=O)N3)c1.[H][H]
InChIInChI=1S/C22H24N2O2.C2H6.H2/c1-26-18-4-2-3-16(9-18)17-10-19-20(23-13-17)24-21(25)22(19,11-14-5-6-14)12-15-7-8-15;1-2;/h2-4,9-10,13-15H,5-8,11-12H2,1H3,(H,23,24,25);1-2H3;1H
InChIKeyREZIEHJAAKUHKT-UHFFFAOYSA-N
MW380.53 g/mol
LogP5.82
Rot. Bonds6

About 3,3-bis(cyclopropylmethyl)-5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-one;ethane;molecular hydrogen

3,3-bis(cyclopropylmethyl)-5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-one;ethane;molecular hydrogen (PubChem CID 144637020) has the molecular formula C24H32N2O2 and a molecular weight of 380.53 g/mol. Its IUPAC name is 3,3-bis(cyclopropylmethyl)-5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-one;ethane;molecular hydrogen.

Molecular Properties

Compound Name3,3-bis(cyclopropylmethyl)-5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-one;ethane;molecular hydrogen
PubChem CID144637020
Molecular FormulaC24H32N2O2
Molecular Weight380.53 g/mol
Exact Mass380.25
IUPAC Name3,3-bis(cyclopropylmethyl)-5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-one;ethane;molecular hydrogen
SMILESCC.COc1cccc(-c2cnc3c(c2)C(CC2CC2)(CC2CC2)C(=O)N3)c1.[H][H]
InChIInChI=1S/C22H24N2O2.C2H6.H2/c1-26-18-4-2-3-16(9-18)17-10-19-20(23-13-17)24-21(25)22(19,11-14-5-6-14)12-15-7-8-15;1-2;/h2-4,9-10,13-15H,5-8,11-12H2,1H3,(H,23,24,25);1-2H3;1H
InChIKeyREZIEHJAAKUHKT-UHFFFAOYSA-N
XLogP5.82
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(cyclopropylmethyl)-5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-one;ethane;molecular hydrogen?
The IUPAC name of 3,3-bis(cyclopropylmethyl)-5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-one;ethane;molecular hydrogen (CID 144637020) is 3,3-bis(cyclopropylmethyl)-5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-one;ethane;molecular hydrogen.
What is the SMILES notation for 3,3-bis(cyclopropylmethyl)-5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-one;ethane;molecular hydrogen?
The canonical SMILES for 3,3-bis(cyclopropylmethyl)-5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-one;ethane;molecular hydrogen is CC.COc1cccc(-c2cnc3c(c2)C(CC2CC2)(CC2CC2)C(=O)N3)c1.[H][H].
What is the InChIKey of 3,3-bis(cyclopropylmethyl)-5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-one;ethane;molecular hydrogen?
The InChIKey is REZIEHJAAKUHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2.C2H6.H2/c1-26-18-4-2-3-16(9-18)17-10-19-20(23-13-17)24-21(25)22(19,11-14-5-6-14)12-15-7-8-15;1-2;/h2-4,9-10,13-15H,5-8,11-12H2,1H3,(H,23,24,25);1-2H3;1H.
What are the key properties of 3,3-bis(cyclopropylmethyl)-5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-one;ethane;molecular hydrogen?
3,3-bis(cyclopropylmethyl)-5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-one;ethane;molecular hydrogen has a molecular weight of 380.53 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(cyclopropylmethyl)-5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-one;ethane;molecular hydrogen is sourced from PubChem (CID 144637020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).