2-[(1S)-1-cyclopropylethyl]-5-[3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-7-methyl-3H-isoindol-1-one

C29H30N4O2 — CID 162655430

IUPAC2-[(1S)-1-cyclopropylethyl]-5-[3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-7-methyl-3H-isoindol-1-one
SMILESCc1cc(-c2cnc3[nH]cc(-c4ccc(C(C)(C)O)nc4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C29H30N4O2/c1-16-9-20(10-22-15-33(28(34)26(16)22)17(2)18-5-6-18)21-11-23-24(14-32-27(23)31-13-21)19-7-8-25(30-12-19)29(3,4)35/h7-14,17-18,35H,5-6,15H2,1-4H3,(H,31,32)/t17-/m0/s1
InChIKeyKDEBSZUGORXLLQ-KRWDZBQOSA-N
MW466.59 g/mol
LogP5.58
Rot. Bonds5

About 2-[(1S)-1-cyclopropylethyl]-5-[3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-7-methyl-3H-isoindol-1-one

2-[(1S)-1-cyclopropylethyl]-5-[3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-7-methyl-3H-isoindol-1-one (PubChem CID 162655430) has the molecular formula C29H30N4O2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 2-[(1S)-1-cyclopropylethyl]-5-[3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-7-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1S)-1-cyclopropylethyl]-5-[3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-7-methyl-3H-isoindol-1-one
PubChem CID162655430
Molecular FormulaC29H30N4O2
Molecular Weight466.59 g/mol
Exact Mass466.24
IUPAC Name2-[(1S)-1-cyclopropylethyl]-5-[3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-7-methyl-3H-isoindol-1-one
SMILESCc1cc(-c2cnc3[nH]cc(-c4ccc(C(C)(C)O)nc4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C29H30N4O2/c1-16-9-20(10-22-15-33(28(34)26(16)22)17(2)18-5-6-18)21-11-23-24(14-32-27(23)31-13-21)19-7-8-25(30-12-19)29(3,4)35/h7-14,17-18,35H,5-6,15H2,1-4H3,(H,31,32)/t17-/m0/s1
InChIKeyKDEBSZUGORXLLQ-KRWDZBQOSA-N
XLogP5.58
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(1S)-1-cyclopropylethyl]-5-[3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-7-methyl-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-cyclopropylethyl]-5-[3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-7-methyl-3H-isoindol-1-one?
The IUPAC name of 2-[(1S)-1-cyclopropylethyl]-5-[3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-7-methyl-3H-isoindol-1-one (CID 162655430) is 2-[(1S)-1-cyclopropylethyl]-5-[3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-7-methyl-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1S)-1-cyclopropylethyl]-5-[3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-7-methyl-3H-isoindol-1-one?
The canonical SMILES for 2-[(1S)-1-cyclopropylethyl]-5-[3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-7-methyl-3H-isoindol-1-one is Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(C)(C)O)nc4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2.
What is the InChIKey of 2-[(1S)-1-cyclopropylethyl]-5-[3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-7-methyl-3H-isoindol-1-one?
The InChIKey is KDEBSZUGORXLLQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H30N4O2/c1-16-9-20(10-22-15-33(28(34)26(16)22)17(2)18-5-6-18)21-11-23-24(14-32-27(23)31-13-21)19-7-8-25(30-12-19)29(3,4)35/h7-14,17-18,35H,5-6,15H2,1-4H3,(H,31,32)/t17-/m0/s1.
What are the key properties of 2-[(1S)-1-cyclopropylethyl]-5-[3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-7-methyl-3H-isoindol-1-one?
2-[(1S)-1-cyclopropylethyl]-5-[3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-7-methyl-3H-isoindol-1-one has a molecular weight of 466.59 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-cyclopropylethyl]-5-[3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-7-methyl-3H-isoindol-1-one is sourced from PubChem (CID 162655430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).