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

C25H19ClN4O6 — CID 3417289

IUPAC1-(5-chloro-2-nitrophenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESC#CCN1C(=O)C2C(c3cc(Cl)ccc3[N+](=O)[O-])NC(Cc3c[nH]c4ccccc34)(C(=O)O)C2C1=O
InChIInChI=1S/C25H19ClN4O6/c1-2-9-29-22(31)19-20(23(29)32)25(24(33)34,11-13-12-27-17-6-4-3-5-15(13)17)28-21(19)16-10-14(26)7-8-18(16)30(35)36/h1,3-8,10,12,19-21,27-28H,9,11H2,(H,33,34)
InChIKeyAPTGDPOOZSCEOX-UHFFFAOYSA-N
MW506.90 g/mol
LogP2.67
Rot. Bonds6

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

1-(5-chloro-2-nitrophenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3417289) has the molecular formula C25H19ClN4O6 and a molecular weight of 506.90 g/mol. Its IUPAC name is 1-(5-chloro-2-nitrophenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-prop-2-ynyl-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)-4,6-dioxo-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3417289
Molecular FormulaC25H19ClN4O6
Molecular Weight506.90 g/mol
Exact Mass506.10
IUPAC Name1-(5-chloro-2-nitrophenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESC#CCN1C(=O)C2C(c3cc(Cl)ccc3[N+](=O)[O-])NC(Cc3c[nH]c4ccccc34)(C(=O)O)C2C1=O
InChIInChI=1S/C25H19ClN4O6/c1-2-9-29-22(31)19-20(23(29)32)25(24(33)34,11-13-12-27-17-6-4-3-5-15(13)17)28-21(19)16-10-14(26)7-8-18(16)30(35)36/h1,3-8,10,12,19-21,27-28H,9,11H2,(H,33,34)
InChIKeyAPTGDPOOZSCEOX-UHFFFAOYSA-N
XLogP2.67
TPSA145.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.90
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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)-4,6-dioxo-5-prop-2-ynyl-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)-4,6-dioxo-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3417289) is 1-(5-chloro-2-nitrophenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-prop-2-ynyl-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)-4,6-dioxo-5-prop-2-ynyl-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)-4,6-dioxo-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is C#CCN1C(=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)-4,6-dioxo-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is APTGDPOOZSCEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4O6/c1-2-9-29-22(31)19-20(23(29)32)25(24(33)34,11-13-12-27-17-6-4-3-5-15(13)17)28-21(19)16-10-14(26)7-8-18(16)30(35)36/h1,3-8,10,12,19-21,27-28H,9,11H2,(H,33,34).
What are the key properties of 1-(5-chloro-2-nitrophenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
1-(5-chloro-2-nitrophenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 506.90 g/mol, XLogP of 2.67, 6 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)-4,6-dioxo-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3417289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).