2-(4-nitrophenyl)ethyl 6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate

C35H33N5O7 — CID 22725951

IUPAC2-(4-nitrophenyl)ethyl 6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c1ccc1[nH]c(C(=O)N3CCc4c3ccc3[nH]c(C(=O)OCCc5ccc([N+](=O)[O-])cc5)cc43)cc21
InChIInChI=1S/C35H33N5O7/c1-35(2,3)47-34(43)39-16-13-23-24-18-28(36-26(24)9-11-31(23)39)32(41)38-15-12-22-25-19-29(37-27(25)8-10-30(22)38)33(42)46-17-14-20-4-6-21(7-5-20)40(44)45/h4-11,18-19,36-37H,12-17H2,1-3H3
InChIKeySVWGZXBXNZVOLU-UHFFFAOYSA-N
MW635.68 g/mol
LogP6.46
Rot. Bonds6

About 2-(4-nitrophenyl)ethyl 6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate

2-(4-nitrophenyl)ethyl 6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (PubChem CID 22725951) has the molecular formula C35H33N5O7 and a molecular weight of 635.68 g/mol. Its IUPAC name is 2-(4-nitrophenyl)ethyl 6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate.

Molecular Properties

Compound Name2-(4-nitrophenyl)ethyl 6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
PubChem CID22725951
Molecular FormulaC35H33N5O7
Molecular Weight635.68 g/mol
Exact Mass635.24
IUPAC Name2-(4-nitrophenyl)ethyl 6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c1ccc1[nH]c(C(=O)N3CCc4c3ccc3[nH]c(C(=O)OCCc5ccc([N+](=O)[O-])cc5)cc43)cc21
InChIInChI=1S/C35H33N5O7/c1-35(2,3)47-34(43)39-16-13-23-24-18-28(36-26(24)9-11-31(23)39)32(41)38-15-12-22-25-19-29(37-27(25)8-10-30(22)38)33(42)46-17-14-20-4-6-21(7-5-20)40(44)45/h4-11,18-19,36-37H,12-17H2,1-3H3
InChIKeySVWGZXBXNZVOLU-UHFFFAOYSA-N
XLogP6.46
TPSA150.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.68
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)ethyl 6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The IUPAC name of 2-(4-nitrophenyl)ethyl 6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (CID 22725951) is 2-(4-nitrophenyl)ethyl 6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate.
What is the SMILES notation for 2-(4-nitrophenyl)ethyl 6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The canonical SMILES for 2-(4-nitrophenyl)ethyl 6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is CC(C)(C)OC(=O)N1CCc2c1ccc1[nH]c(C(=O)N3CCc4c3ccc3[nH]c(C(=O)OCCc5ccc([N+](=O)[O-])cc5)cc43)cc21.
What is the InChIKey of 2-(4-nitrophenyl)ethyl 6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The InChIKey is SVWGZXBXNZVOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N5O7/c1-35(2,3)47-34(43)39-16-13-23-24-18-28(36-26(24)9-11-31(23)39)32(41)38-15-12-22-25-19-29(37-27(25)8-10-30(22)38)33(42)46-17-14-20-4-6-21(7-5-20)40(44)45/h4-11,18-19,36-37H,12-17H2,1-3H3.
What are the key properties of 2-(4-nitrophenyl)ethyl 6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
2-(4-nitrophenyl)ethyl 6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate has a molecular weight of 635.68 g/mol, XLogP of 6.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)ethyl 6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is sourced from PubChem (CID 22725951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).