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

C30H25N5O5 — CID 66716966

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
SMILESO=C(OCCc1ccc([N+](=O)[O-])cc1)C1Cc2c(ccc3c2ccn3C(=O)C2Cc3c(ccc4[nH]ccc34)N2)N1
InChIInChI=1S/C30H25N5O5/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/h1-10,12-13,26-27,31-33H,11,14-16H2
InChIKeyFAFQYYNKDLXNSI-UHFFFAOYSA-N
MW535.56 g/mol
LogP4.83
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-(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 (PubChem CID 66716966) has the molecular formula C30H25N5O5 and a molecular weight of 535.56 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.

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
PubChem CID66716966
Molecular FormulaC30H25N5O5
Molecular Weight535.56 g/mol
Exact Mass535.19
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
SMILESO=C(OCCc1ccc([N+](=O)[O-])cc1)C1Cc2c(ccc3c2ccn3C(=O)C2Cc3c(ccc4[nH]ccc34)N2)N1
InChIInChI=1S/C30H25N5O5/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/h1-10,12-13,26-27,31-33H,11,14-16H2
InChIKeyFAFQYYNKDLXNSI-UHFFFAOYSA-N
XLogP4.83
TPSA131.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.56
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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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?
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 (CID 66716966) 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.
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?
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 is 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?
The InChIKey is FAFQYYNKDLXNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O5/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/h1-10,12-13,26-27,31-33H,11,14-16H2.
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-(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 has a molecular weight of 535.56 g/mol, XLogP of 4.83, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 66716966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).