1-(5-chloro-2-nitrophenyl)-3-(1H-indol-3-ylmethyl)-5-oct-3-enyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C30H31ClN4O6 — CID 3413702

IUPAC1-(5-chloro-2-nitrophenyl)-3-(1H-indol-3-ylmethyl)-5-oct-3-enyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCCCC=CCCN1C(=O)C2C(c3cc(Cl)ccc3[N+](=O)[O-])NC(Cc3c[nH]c4ccccc34)(C(=O)O)C2C1=O
InChIInChI=1S/C30H31ClN4O6/c1-2-3-4-5-6-9-14-34-27(36)24-25(28(34)37)30(29(38)39,16-18-17-32-22-11-8-7-10-20(18)22)33-26(24)21-15-19(31)12-13-23(21)35(40)41/h5-8,10-13,15,17,24-26,32-33H,2-4,9,14,16H2,1H3,(H,38,39)
InChIKeyONSWGGXKDNYTIO-UHFFFAOYSA-N
MW579.05 g/mol
LogP5.18
Rot. Bonds11

About 1-(5-chloro-2-nitrophenyl)-3-(1H-indol-3-ylmethyl)-5-oct-3-enyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

1-(5-chloro-2-nitrophenyl)-3-(1H-indol-3-ylmethyl)-5-oct-3-enyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3413702) has the molecular formula C30H31ClN4O6 and a molecular weight of 579.05 g/mol. Its IUPAC name is 1-(5-chloro-2-nitrophenyl)-3-(1H-indol-3-ylmethyl)-5-oct-3-enyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-2-nitrophenyl)-3-(1H-indol-3-ylmethyl)-5-oct-3-enyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3413702
Molecular FormulaC30H31ClN4O6
Molecular Weight579.05 g/mol
Exact Mass578.19
IUPAC Name1-(5-chloro-2-nitrophenyl)-3-(1H-indol-3-ylmethyl)-5-oct-3-enyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCCCC=CCCN1C(=O)C2C(c3cc(Cl)ccc3[N+](=O)[O-])NC(Cc3c[nH]c4ccccc34)(C(=O)O)C2C1=O
InChIInChI=1S/C30H31ClN4O6/c1-2-3-4-5-6-9-14-34-27(36)24-25(28(34)37)30(29(38)39,16-18-17-32-22-11-8-7-10-20(18)22)33-26(24)21-15-19(31)12-13-23(21)35(40)41/h5-8,10-13,15,17,24-26,32-33H,2-4,9,14,16H2,1H3,(H,38,39)
InChIKeyONSWGGXKDNYTIO-UHFFFAOYSA-N
XLogP5.18
TPSA145.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.05
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-nitrophenyl)-3-(1H-indol-3-ylmethyl)-5-oct-3-enyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 1-(5-chloro-2-nitrophenyl)-3-(1H-indol-3-ylmethyl)-5-oct-3-enyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3413702) is 1-(5-chloro-2-nitrophenyl)-3-(1H-indol-3-ylmethyl)-5-oct-3-enyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-2-nitrophenyl)-3-(1H-indol-3-ylmethyl)-5-oct-3-enyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(5-chloro-2-nitrophenyl)-3-(1H-indol-3-ylmethyl)-5-oct-3-enyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCCCC=CCCN1C(=O)C2C(c3cc(Cl)ccc3[N+](=O)[O-])NC(Cc3c[nH]c4ccccc34)(C(=O)O)C2C1=O.
What is the InChIKey of 1-(5-chloro-2-nitrophenyl)-3-(1H-indol-3-ylmethyl)-5-oct-3-enyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is ONSWGGXKDNYTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN4O6/c1-2-3-4-5-6-9-14-34-27(36)24-25(28(34)37)30(29(38)39,16-18-17-32-22-11-8-7-10-20(18)22)33-26(24)21-15-19(31)12-13-23(21)35(40)41/h5-8,10-13,15,17,24-26,32-33H,2-4,9,14,16H2,1H3,(H,38,39).
What are the key properties of 1-(5-chloro-2-nitrophenyl)-3-(1H-indol-3-ylmethyl)-5-oct-3-enyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
1-(5-chloro-2-nitrophenyl)-3-(1H-indol-3-ylmethyl)-5-oct-3-enyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 579.05 g/mol, XLogP of 5.18, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-nitrophenyl)-3-(1H-indol-3-ylmethyl)-5-oct-3-enyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3413702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).