(3aS,7aS)-2-[2-(5-nitro-1H-indol-3-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C18H19N3O6 — CID 120628459

IUPAC(3aS,7aS)-2-[2-(5-nitro-1H-indol-3-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(Cc1c[nH]c2ccc([N+](=O)[O-])cc12)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H19N3O6/c22-16(20-8-12-9-27-4-3-18(12,10-20)17(23)24)5-11-7-19-15-2-1-13(21(25)26)6-14(11)15/h1-2,6-7,12,19H,3-5,8-10H2,(H,23,24)/t12-,18+/m0/s1
InChIKeyLCPHODZGYXVCHK-KPZWWZAWSA-N
MW373.37 g/mol
LogP1.57
Rot. Bonds4

About (3aS,7aS)-2-[2-(5-nitro-1H-indol-3-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aS,7aS)-2-[2-(5-nitro-1H-indol-3-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120628459) has the molecular formula C18H19N3O6 and a molecular weight of 373.37 g/mol. Its IUPAC name is (3aS,7aS)-2-[2-(5-nitro-1H-indol-3-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-[2-(5-nitro-1H-indol-3-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120628459
Molecular FormulaC18H19N3O6
Molecular Weight373.37 g/mol
Exact Mass373.13
IUPAC Name(3aS,7aS)-2-[2-(5-nitro-1H-indol-3-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(Cc1c[nH]c2ccc([N+](=O)[O-])cc12)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H19N3O6/c22-16(20-8-12-9-27-4-3-18(12,10-20)17(23)24)5-11-7-19-15-2-1-13(21(25)26)6-14(11)15/h1-2,6-7,12,19H,3-5,8-10H2,(H,23,24)/t12-,18+/m0/s1
InChIKeyLCPHODZGYXVCHK-KPZWWZAWSA-N
XLogP1.57
TPSA125.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3aS,7aS)-2-[2-(5-methoxy-1H-indol-3-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627360
(3aS,7aS)-2-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120629154
(3aR,7aR)-2-[2-(4-fluorophenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137342174
(3aS,7aS)-2-[2-(4-nitropyrazol-1-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627765
(3aR,7aR)-2-[2-(4-methoxyphenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137337660
(3aS,7aS)-2-[2-(1,3-benzodioxol-5-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627462
(3aS,7aS)-2-[2-(2-methoxy-5-methylphenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626701
(3aS,7aS)-2-(2-thiophen-3-ylacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627209
(3aS,7aS)-2-[3-(4-fluorophenyl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628090
(3aS,7aS)-2-[2-(3-methoxy-4-nitrophenoxy)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627345
(3aS,7aS)-2-[2-[(3-nitrobenzoyl)amino]propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628413
(3aS,7aS)-2-[2-(2-propan-2-yloxyphenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627565

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[2-(5-nitro-1H-indol-3-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-[2-(5-nitro-1H-indol-3-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 120628459) is (3aS,7aS)-2-[2-(5-nitro-1H-indol-3-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-[2-(5-nitro-1H-indol-3-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-[2-(5-nitro-1H-indol-3-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is O=C(Cc1c[nH]c2ccc([N+](=O)[O-])cc12)N1C[C@H]2COCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,7aS)-2-[2-(5-nitro-1H-indol-3-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is LCPHODZGYXVCHK-KPZWWZAWSA-N. The full InChI is InChI=1S/C18H19N3O6/c22-16(20-8-12-9-27-4-3-18(12,10-20)17(23)24)5-11-7-19-15-2-1-13(21(25)26)6-14(11)15/h1-2,6-7,12,19H,3-5,8-10H2,(H,23,24)/t12-,18+/m0/s1.
What are the key properties of (3aS,7aS)-2-[2-(5-nitro-1H-indol-3-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-[2-(5-nitro-1H-indol-3-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 373.37 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[2-(5-nitro-1H-indol-3-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120628459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).