(3aR,6aS)-1-(1H-indole-5-carbonyl)-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

C19H19N5O2 — CID 97386406

IUPAC(3aR,6aS)-1-(1H-indole-5-carbonyl)-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCn1cc(N2C(=O)C[C@H]3[C@H]2CCN3C(=O)c2ccc3[nH]ccc3c2)cn1
InChIInChI=1S/C19H19N5O2/c1-22-11-14(10-21-22)24-16-5-7-23(17(16)9-18(24)25)19(26)13-2-3-15-12(8-13)4-6-20-15/h2-4,6,8,10-11,16-17,20H,5,7,9H2,1H3/t16-,17+/m1/s1
InChIKeyIUTMKSLNDZAPHR-SJORKVTESA-N
MW349.39 g/mol
LogP1.92
Rot. Bonds2

About (3aR,6aS)-1-(1H-indole-5-carbonyl)-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

(3aR,6aS)-1-(1H-indole-5-carbonyl)-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 97386406) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is (3aR,6aS)-1-(1H-indole-5-carbonyl)-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aR,6aS)-1-(1H-indole-5-carbonyl)-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID97386406
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Name(3aR,6aS)-1-(1H-indole-5-carbonyl)-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCn1cc(N2C(=O)C[C@H]3[C@H]2CCN3C(=O)c2ccc3[nH]ccc3c2)cn1
InChIInChI=1S/C19H19N5O2/c1-22-11-14(10-21-22)24-16-5-7-23(17(16)9-18(24)25)19(26)13-2-3-15-12(8-13)4-6-20-15/h2-4,6,8,10-11,16-17,20H,5,7,9H2,1H3/t16-,17+/m1/s1
InChIKeyIUTMKSLNDZAPHR-SJORKVTESA-N
XLogP1.92
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,6aR)-4-(1-methylpyrazol-4-yl)-1-(pyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97378491
(3aR,6aS)-1-(furan-2-carbonyl)-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97386401
(3aS,6aR)-4-(1-methylpyrazol-4-yl)-1-(pyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155862365
[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1H-indol-5-yl)methanone
CID 124802198
(3aS,7aR)-4-(1-methylpyrazol-4-yl)-1-(pyridine-4-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97379366
4-[4-(1-methylpyrazol-4-yl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-oxobutanoic acid
CID 131661146
1H-indol-6-yl-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 95340715
(2,4-dimethylpiperidin-1-yl)-(1H-indol-5-yl)methanone
CID 55236063
(3aS,7aS)-4-(1-methylpyrazol-4-yl)-1-(6-methylpyridine-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124521545
N-[[1-(1H-indole-5-carbonyl)piperidin-4-yl]methyl]-1-methylpyrazole-4-carboxamide
CID 126779705
(3aS,6aR)-1-(5-methylpyridine-3-carbonyl)-4-pyridin-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97386378
(3aS,6aR)-1-cyclopropylsulfonyl-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97386409

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-1-(1H-indole-5-carbonyl)-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aR,6aS)-1-(1H-indole-5-carbonyl)-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 97386406) is (3aR,6aS)-1-(1H-indole-5-carbonyl)-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aR,6aS)-1-(1H-indole-5-carbonyl)-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aR,6aS)-1-(1H-indole-5-carbonyl)-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is Cn1cc(N2C(=O)C[C@H]3[C@H]2CCN3C(=O)c2ccc3[nH]ccc3c2)cn1.
What is the InChIKey of (3aR,6aS)-1-(1H-indole-5-carbonyl)-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is IUTMKSLNDZAPHR-SJORKVTESA-N. The full InChI is InChI=1S/C19H19N5O2/c1-22-11-14(10-21-22)24-16-5-7-23(17(16)9-18(24)25)19(26)13-2-3-15-12(8-13)4-6-20-15/h2-4,6,8,10-11,16-17,20H,5,7,9H2,1H3/t16-,17+/m1/s1.
What are the key properties of (3aR,6aS)-1-(1H-indole-5-carbonyl)-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aR,6aS)-1-(1H-indole-5-carbonyl)-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 349.39 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-1-(1H-indole-5-carbonyl)-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 97386406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).