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

C36H34N4O7 — CID 58774074

IUPAC2-(4-nitrophenyl)ethyl 6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6,7,8-tetrahydrocyclopenta[e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CCc2c1ccc1[nH]c(C(=O)N3CCc4c3ccc3[nH]c(C(=O)OCCc5ccc([N+](=O)[O-])cc5)cc43)cc21
InChIInChI=1S/C36H34N4O7/c1-36(2,3)47-34(42)25-9-8-23-22(25)10-11-28-26(23)18-30(37-28)33(41)39-16-14-24-27-19-31(38-29(27)12-13-32(24)39)35(43)46-17-15-20-4-6-21(7-5-20)40(44)45/h4-7,10-13,18-19,25,37-38H,8-9,14-17H2,1-3H3
InChIKeySZQZIUFNNLMPSI-UHFFFAOYSA-N
MW634.69 g/mol
LogP6.53
Rot. Bonds7

About 2-(4-nitrophenyl)ethyl 6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6,7,8-tetrahydrocyclopenta[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]-3,6,7,8-tetrahydrocyclopenta[e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (PubChem CID 58774074) has the molecular formula C36H34N4O7 and a molecular weight of 634.69 g/mol. Its IUPAC name is 2-(4-nitrophenyl)ethyl 6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6,7,8-tetrahydrocyclopenta[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]-3,6,7,8-tetrahydrocyclopenta[e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
PubChem CID58774074
Molecular FormulaC36H34N4O7
Molecular Weight634.69 g/mol
Exact Mass634.24
IUPAC Name2-(4-nitrophenyl)ethyl 6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6,7,8-tetrahydrocyclopenta[e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CCc2c1ccc1[nH]c(C(=O)N3CCc4c3ccc3[nH]c(C(=O)OCCc5ccc([N+](=O)[O-])cc5)cc43)cc21
InChIInChI=1S/C36H34N4O7/c1-36(2,3)47-34(42)25-9-8-23-22(25)10-11-28-26(23)18-30(37-28)33(41)39-16-14-24-27-19-31(38-29(27)12-13-32(24)39)35(43)46-17-15-20-4-6-21(7-5-20)40(44)45/h4-7,10-13,18-19,25,37-38H,8-9,14-17H2,1-3H3
InChIKeySZQZIUFNNLMPSI-UHFFFAOYSA-N
XLogP6.53
TPSA147.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.69
LogP ≤ 56.53
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]-3,6,7,8-tetrahydrocyclopenta[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]-3,6,7,8-tetrahydrocyclopenta[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]-3,6,7,8-tetrahydrocyclopenta[e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (CID 58774074) is 2-(4-nitrophenyl)ethyl 6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6,7,8-tetrahydrocyclopenta[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]-3,6,7,8-tetrahydrocyclopenta[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]-3,6,7,8-tetrahydrocyclopenta[e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is CC(C)(C)OC(=O)C1CCc2c1ccc1[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]-3,6,7,8-tetrahydrocyclopenta[e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The InChIKey is SZQZIUFNNLMPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O7/c1-36(2,3)47-34(42)25-9-8-23-22(25)10-11-28-26(23)18-30(37-28)33(41)39-16-14-24-27-19-31(38-29(27)12-13-32(24)39)35(43)46-17-15-20-4-6-21(7-5-20)40(44)45/h4-7,10-13,18-19,25,37-38H,8-9,14-17H2,1-3H3.
What are the key properties of 2-(4-nitrophenyl)ethyl 6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6,7,8-tetrahydrocyclopenta[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]-3,6,7,8-tetrahydrocyclopenta[e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate has a molecular weight of 634.69 g/mol, XLogP of 6.53, 7 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]-3,6,7,8-tetrahydrocyclopenta[e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is sourced from PubChem (CID 58774074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).