(2E)-6-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-4,9-dihydro-3H-carbazol-1-one

C21H17N3O — CID 170179957

IUPAC(2E)-6-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-4,9-dihydro-3H-carbazol-1-one
SMILESCc1ccc2[nH]c3c(c2c1)CC/C(=C\c1c[nH]c2ncccc12)C3=O
InChIInChI=1S/C21H17N3O/c1-12-4-7-18-17(9-12)16-6-5-13(20(25)19(16)24-18)10-14-11-23-21-15(14)3-2-8-22-21/h2-4,7-11,24H,5-6H2,1H3,(H,22,23)/b13-10+
InChIKeyIKMGANWAXYKSMB-JLHYYAGUSA-N
MW327.39 g/mol
LogP4.57
Rot. Bonds1

About (2E)-6-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-4,9-dihydro-3H-carbazol-1-one

(2E)-6-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-4,9-dihydro-3H-carbazol-1-one (PubChem CID 170179957) has the molecular formula C21H17N3O and a molecular weight of 327.39 g/mol. Its IUPAC name is (2E)-6-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-4,9-dihydro-3H-carbazol-1-one.

Molecular Properties

Compound Name(2E)-6-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-4,9-dihydro-3H-carbazol-1-one
PubChem CID170179957
Molecular FormulaC21H17N3O
Molecular Weight327.39 g/mol
Exact Mass327.14
IUPAC Name(2E)-6-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-4,9-dihydro-3H-carbazol-1-one
SMILESCc1ccc2[nH]c3c(c2c1)CC/C(=C\c1c[nH]c2ncccc12)C3=O
InChIInChI=1S/C21H17N3O/c1-12-4-7-18-17(9-12)16-6-5-13(20(25)19(16)24-18)10-14-11-23-21-15(14)3-2-8-22-21/h2-4,7-11,24H,5-6H2,1H3,(H,22,23)/b13-10+
InChIKeyIKMGANWAXYKSMB-JLHYYAGUSA-N
XLogP4.57
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-6-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-4,9-dihydro-3H-carbazol-1-one?
The IUPAC name of (2E)-6-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-4,9-dihydro-3H-carbazol-1-one (CID 170179957) is (2E)-6-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-4,9-dihydro-3H-carbazol-1-one.
What is the SMILES notation for (2E)-6-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-4,9-dihydro-3H-carbazol-1-one?
The canonical SMILES for (2E)-6-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-4,9-dihydro-3H-carbazol-1-one is Cc1ccc2[nH]c3c(c2c1)CC/C(=C\c1c[nH]c2ncccc12)C3=O.
What is the InChIKey of (2E)-6-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-4,9-dihydro-3H-carbazol-1-one?
The InChIKey is IKMGANWAXYKSMB-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H17N3O/c1-12-4-7-18-17(9-12)16-6-5-13(20(25)19(16)24-18)10-14-11-23-21-15(14)3-2-8-22-21/h2-4,7-11,24H,5-6H2,1H3,(H,22,23)/b13-10+.
What are the key properties of (2E)-6-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-4,9-dihydro-3H-carbazol-1-one?
(2E)-6-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-4,9-dihydro-3H-carbazol-1-one has a molecular weight of 327.39 g/mol, XLogP of 4.57, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-4,9-dihydro-3H-carbazol-1-one is sourced from PubChem (CID 170179957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).