(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[7-(6-ethyl-2-methyl-3-pyridinyl)-1-(2-methylpropyl)-2-(1,2,3,6-tetrahydropyridin-5-yl)indol-5-yl]methanone

C33H40N6O — CID 176811729

IUPAC(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[7-(6-ethyl-2-methyl-3-pyridinyl)-1-(2-methylpropyl)-2-(1,2,3,6-tetrahydropyridin-5-yl)indol-5-yl]methanone
SMILESCCc1ccc(-c2cc(C(=O)N3Cc4cnn(CC)c4C3)cc3cc(C4=CCCNC4)n(CC(C)C)c23)c(C)n1
InChIInChI=1S/C33H40N6O/c1-6-27-10-11-28(22(5)36-27)29-14-25(33(40)37-19-26-17-35-39(7-2)31(26)20-37)13-24-15-30(23-9-8-12-34-16-23)38(32(24)29)18-21(3)4/h9-11,13-15,17,21,34H,6-8,12,16,18-20H2,1-5H3
InChIKeyZTDAJJISQWLCIP-UHFFFAOYSA-N
MW536.72 g/mol
LogP5.98
Rot. Bonds7

About (1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[7-(6-ethyl-2-methyl-3-pyridinyl)-1-(2-methylpropyl)-2-(1,2,3,6-tetrahydropyridin-5-yl)indol-5-yl]methanone

(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[7-(6-ethyl-2-methyl-3-pyridinyl)-1-(2-methylpropyl)-2-(1,2,3,6-tetrahydropyridin-5-yl)indol-5-yl]methanone (PubChem CID 176811729) has the molecular formula C33H40N6O and a molecular weight of 536.72 g/mol. Its IUPAC name is (1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[7-(6-ethyl-2-methyl-3-pyridinyl)-1-(2-methylpropyl)-2-(1,2,3,6-tetrahydropyridin-5-yl)indol-5-yl]methanone.

Molecular Properties

Compound Name(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[7-(6-ethyl-2-methyl-3-pyridinyl)-1-(2-methylpropyl)-2-(1,2,3,6-tetrahydropyridin-5-yl)indol-5-yl]methanone
PubChem CID176811729
Molecular FormulaC33H40N6O
Molecular Weight536.72 g/mol
Exact Mass536.33
IUPAC Name(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[7-(6-ethyl-2-methyl-3-pyridinyl)-1-(2-methylpropyl)-2-(1,2,3,6-tetrahydropyridin-5-yl)indol-5-yl]methanone
SMILESCCc1ccc(-c2cc(C(=O)N3Cc4cnn(CC)c4C3)cc3cc(C4=CCCNC4)n(CC(C)C)c23)c(C)n1
InChIInChI=1S/C33H40N6O/c1-6-27-10-11-28(22(5)36-27)29-14-25(33(40)37-19-26-17-35-39(7-2)31(26)20-37)13-24-15-30(23-9-8-12-34-16-23)38(32(24)29)18-21(3)4/h9-11,13-15,17,21,34H,6-8,12,16,18-20H2,1-5H3
InChIKeyZTDAJJISQWLCIP-UHFFFAOYSA-N
XLogP5.98
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.72
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze (1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[7-(6-ethyl-2-methyl-3-pyridinyl)-1-(2-methylpropyl)-2-(1,2,3,6-tetrahydropyridin-5-yl)indol-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[7-(6-ethyl-2-methyl-3-pyridinyl)-1-(2-methylpropyl)-2-(1,2,3,6-tetrahydropyridin-5-yl)indol-5-yl]methanone?
The IUPAC name of (1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[7-(6-ethyl-2-methyl-3-pyridinyl)-1-(2-methylpropyl)-2-(1,2,3,6-tetrahydropyridin-5-yl)indol-5-yl]methanone (CID 176811729) is (1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[7-(6-ethyl-2-methyl-3-pyridinyl)-1-(2-methylpropyl)-2-(1,2,3,6-tetrahydropyridin-5-yl)indol-5-yl]methanone.
What is the SMILES notation for (1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[7-(6-ethyl-2-methyl-3-pyridinyl)-1-(2-methylpropyl)-2-(1,2,3,6-tetrahydropyridin-5-yl)indol-5-yl]methanone?
The canonical SMILES for (1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[7-(6-ethyl-2-methyl-3-pyridinyl)-1-(2-methylpropyl)-2-(1,2,3,6-tetrahydropyridin-5-yl)indol-5-yl]methanone is CCc1ccc(-c2cc(C(=O)N3Cc4cnn(CC)c4C3)cc3cc(C4=CCCNC4)n(CC(C)C)c23)c(C)n1.
What is the InChIKey of (1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[7-(6-ethyl-2-methyl-3-pyridinyl)-1-(2-methylpropyl)-2-(1,2,3,6-tetrahydropyridin-5-yl)indol-5-yl]methanone?
The InChIKey is ZTDAJJISQWLCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O/c1-6-27-10-11-28(22(5)36-27)29-14-25(33(40)37-19-26-17-35-39(7-2)31(26)20-37)13-24-15-30(23-9-8-12-34-16-23)38(32(24)29)18-21(3)4/h9-11,13-15,17,21,34H,6-8,12,16,18-20H2,1-5H3.
What are the key properties of (1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[7-(6-ethyl-2-methyl-3-pyridinyl)-1-(2-methylpropyl)-2-(1,2,3,6-tetrahydropyridin-5-yl)indol-5-yl]methanone?
(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[7-(6-ethyl-2-methyl-3-pyridinyl)-1-(2-methylpropyl)-2-(1,2,3,6-tetrahydropyridin-5-yl)indol-5-yl]methanone has a molecular weight of 536.72 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-[7-(6-ethyl-2-methyl-3-pyridinyl)-1-(2-methylpropyl)-2-(1,2,3,6-tetrahydropyridin-5-yl)indol-5-yl]methanone is sourced from PubChem (CID 176811729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).