5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid

C22H21N3O3 — CID 162672736

IUPAC5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
SMILESCc1cc(-c2cnc3[nH]cc(C(=O)O)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C22H21N3O3/c1-11-5-14(15-7-17-18(22(27)28)9-24-20(17)23-8-15)6-16-10-25(21(26)19(11)16)12(2)13-3-4-13/h5-9,12-13H,3-4,10H2,1-2H3,(H,23,24)(H,27,28)/t12-/m0/s1
InChIKeyKYAAFPYKBXXNET-LBPRGKRZSA-N
MW375.43 g/mol
LogP3.99
Rot. Bonds4

About 5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid

5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid (PubChem CID 162672736) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
PubChem CID162672736
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
SMILESCc1cc(-c2cnc3[nH]cc(C(=O)O)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C22H21N3O3/c1-11-5-14(15-7-17-18(22(27)28)9-24-20(17)23-8-15)6-16-10-25(21(26)19(11)16)12(2)13-3-4-13/h5-9,12-13H,3-4,10H2,1-2H3,(H,23,24)(H,27,28)/t12-/m0/s1
InChIKeyKYAAFPYKBXXNET-LBPRGKRZSA-N
XLogP3.99
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid (CID 162672736) is 5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid is Cc1cc(-c2cnc3[nH]cc(C(=O)O)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2.
What is the InChIKey of 5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid?
The InChIKey is KYAAFPYKBXXNET-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-11-5-14(15-7-17-18(22(27)28)9-24-20(17)23-8-15)6-16-10-25(21(26)19(11)16)12(2)13-3-4-13/h5-9,12-13H,3-4,10H2,1-2H3,(H,23,24)(H,27,28)/t12-/m0/s1.
What are the key properties of 5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid?
5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid has a molecular weight of 375.43 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 162672736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).