2-(4-nitrophenyl)ethyl 6-(1,2,3,6-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carboxylate;2,2,2-trifluoroacetic acid

C32H26F3N5O7 — CID 68636205

IUPAC2-(4-nitrophenyl)ethyl 6-(1,2,3,6-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(OCCc1ccc([N+](=O)[O-])cc1)C1Cc2c(ccc3c2ccn3C(=O)C2Cc3c(ccc4[nH]ccc34)N2)N1
InChIInChI=1S/C30H25N5O5.C2HF3O2/c36-29(26-15-21-19-9-12-31-23(19)5-6-24(21)32-26)34-13-10-20-22-16-27(33-25(22)7-8-28(20)34)30(37)40-14-11-17-1-3-18(4-2-17)35(38)39;3-2(4,5)1(6)7/h1-10,12-13,26-27,31-33H,11,14-16H2;(H,6,7)
InChIKeyIQHLTPCMESDIOR-UHFFFAOYSA-N
MW649.58 g/mol
LogP5.46
Rot. Bonds6

About 2-(4-nitrophenyl)ethyl 6-(1,2,3,6-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carboxylate;2,2,2-trifluoroacetic acid

2-(4-nitrophenyl)ethyl 6-(1,2,3,6-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 68636205) has the molecular formula C32H26F3N5O7 and a molecular weight of 649.58 g/mol. Its IUPAC name is 2-(4-nitrophenyl)ethyl 6-(1,2,3,6-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(4-nitrophenyl)ethyl 6-(1,2,3,6-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID68636205
Molecular FormulaC32H26F3N5O7
Molecular Weight649.58 g/mol
Exact Mass649.18
IUPAC Name2-(4-nitrophenyl)ethyl 6-(1,2,3,6-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(OCCc1ccc([N+](=O)[O-])cc1)C1Cc2c(ccc3c2ccn3C(=O)C2Cc3c(ccc4[nH]ccc34)N2)N1
InChIInChI=1S/C30H25N5O5.C2HF3O2/c36-29(26-15-21-19-9-12-31-23(19)5-6-24(21)32-26)34-13-10-20-22-16-27(33-25(22)7-8-28(20)34)30(37)40-14-11-17-1-3-18(4-2-17)35(38)39;3-2(4,5)1(6)7/h1-10,12-13,26-27,31-33H,11,14-16H2;(H,6,7)
InChIKeyIQHLTPCMESDIOR-UHFFFAOYSA-N
XLogP5.46
TPSA168.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.58
LogP ≤ 55.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-(4-nitrophenyl)ethyl 6-(1,2,3,6-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)ethyl 6-(1,2,3,6-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(4-nitrophenyl)ethyl 6-(1,2,3,6-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carboxylate;2,2,2-trifluoroacetic acid (CID 68636205) is 2-(4-nitrophenyl)ethyl 6-(1,2,3,6-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(4-nitrophenyl)ethyl 6-(1,2,3,6-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(4-nitrophenyl)ethyl 6-(1,2,3,6-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carboxylate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(OCCc1ccc([N+](=O)[O-])cc1)C1Cc2c(ccc3c2ccn3C(=O)C2Cc3c(ccc4[nH]ccc34)N2)N1.
What is the InChIKey of 2-(4-nitrophenyl)ethyl 6-(1,2,3,6-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is IQHLTPCMESDIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O5.C2HF3O2/c36-29(26-15-21-19-9-12-31-23(19)5-6-24(21)32-26)34-13-10-20-22-16-27(33-25(22)7-8-28(20)34)30(37)40-14-11-17-1-3-18(4-2-17)35(38)39;3-2(4,5)1(6)7/h1-10,12-13,26-27,31-33H,11,14-16H2;(H,6,7).
What are the key properties of 2-(4-nitrophenyl)ethyl 6-(1,2,3,6-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carboxylate;2,2,2-trifluoroacetic acid?
2-(4-nitrophenyl)ethyl 6-(1,2,3,6-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 649.58 g/mol, XLogP of 5.46, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)ethyl 6-(1,2,3,6-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68636205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).