2-(4-nitrophenyl)ethyl 6-[6-[6-[2-(N-ethyl-4-phenyldiazenylanilino)acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate

C57H48N10O7 — CID 59882385

IUPAC2-(4-nitrophenyl)ethyl 6-[6-[6-[2-(N-ethyl-4-phenyldiazenylanilino)acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
SMILESCCN(CC(=O)N1CCc2c1ccc1[nH]c(C(=O)N3CCc4c3ccc3[nH]c(C(=O)N5CCc6c5ccc5[nH]c(C(=O)OCCc7ccc([N+](=O)[O-])cc7)cc65)cc43)cc21)c1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C57H48N10O7/c1-2-63(37-14-10-36(11-15-37)62-61-35-6-4-3-5-7-35)33-54(68)64-26-22-39-42-30-48(58-45(42)16-19-51(39)64)55(69)65-27-23-40-43-31-49(59-46(43)17-20-52(40)65)56(70)66-28-24-41-44-32-50(60-47(44)18-21-53(41)66)57(71)74-29-25-34-8-12-38(13-9-34)67(72)73/h3-21,30-32,58-60H,2,22-29,33H2,1H3/b62-61+
InChIKeyLPPILOAMXGPKLO-AIDPXTNXSA-N
MW985.07 g/mol
LogP10.68
Rot. Bonds13

About 2-(4-nitrophenyl)ethyl 6-[6-[6-[2-(N-ethyl-4-phenyldiazenylanilino)acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-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-[6-[2-(N-ethyl-4-phenyldiazenylanilino)acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (PubChem CID 59882385) has the molecular formula C57H48N10O7 and a molecular weight of 985.07 g/mol. Its IUPAC name is 2-(4-nitrophenyl)ethyl 6-[6-[6-[2-(N-ethyl-4-phenyldiazenylanilino)acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-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-[6-[2-(N-ethyl-4-phenyldiazenylanilino)acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
PubChem CID59882385
Molecular FormulaC57H48N10O7
Molecular Weight985.07 g/mol
Exact Mass984.37
IUPAC Name2-(4-nitrophenyl)ethyl 6-[6-[6-[2-(N-ethyl-4-phenyldiazenylanilino)acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
SMILESCCN(CC(=O)N1CCc2c1ccc1[nH]c(C(=O)N3CCc4c3ccc3[nH]c(C(=O)N5CCc6c5ccc5[nH]c(C(=O)OCCc7ccc([N+](=O)[O-])cc7)cc65)cc43)cc21)c1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C57H48N10O7/c1-2-63(37-14-10-36(11-15-37)62-61-35-6-4-3-5-7-35)33-54(68)64-26-22-39-42-30-48(58-45(42)16-19-51(39)64)55(69)65-27-23-40-43-31-49(59-46(43)17-20-52(40)65)56(70)66-28-24-41-44-32-50(60-47(44)18-21-53(41)66)57(71)74-29-25-34-8-12-38(13-9-34)67(72)73/h3-21,30-32,58-60H,2,22-29,33H2,1H3/b62-61+
InChIKeyLPPILOAMXGPKLO-AIDPXTNXSA-N
XLogP10.68
TPSA205.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.07
LogP ≤ 510.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(4-nitrophenyl)ethyl 6-[6-[6-[2-(N-ethyl-4-phenyldiazenylanilino)acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-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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Related Compounds

methyl (1R,12S)-10-(5-nitro-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
CID 46888262
CDPI-trimer methyl ester
CID 356692
(2-fluorodiphosphanyl) 6-[6-[6-[2-(N-ethyl-4-phenyldiazenylanilino)acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 59882382
2-(4-nitrophenyl)ethyl 6-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate;2,2,2-trifluoroacetic acid
CID 68636202
(2,3,4,5,6-pentafluorophenyl) 6-[6-[5-[[4-(dimethylamino)phenyl]diazenyl]-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 137518630
1,2-Bis[2-ethoxycarbonyl-3-(2-phthalimidoethyl)indol-5-yl]ethane
CID 13397863
Dimethyl 3,3'-[(4-nitrophenyl)methylene]bis(1H-indole-2-carboxylate) ethanol hemisolvate
CID 168307238
ethyl 3-[3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propyl]-5-nitro-1H-indole-2-carboxylate
CID 1418927
Ethyl 3-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-YL)ethyl]-5-nitro-1H-indole-2-carboxylate
CID 1548001
Ethyl-1-amino-5-{[1-methyl-5-nitro-1H-indol-2-yl) carbonyl] amino}-1H-indole-2-carboxylate
CID 24204472
6-[6-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid
CID 9985478
methyl 6-[6-[6-[4-(dimethylamino)butanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 10394954

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)ethyl 6-[6-[6-[2-(N-ethyl-4-phenyldiazenylanilino)acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-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-[6-[2-(N-ethyl-4-phenyldiazenylanilino)acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (CID 59882385) is 2-(4-nitrophenyl)ethyl 6-[6-[6-[2-(N-ethyl-4-phenyldiazenylanilino)acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-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-[6-[2-(N-ethyl-4-phenyldiazenylanilino)acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-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-[6-[2-(N-ethyl-4-phenyldiazenylanilino)acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is CCN(CC(=O)N1CCc2c1ccc1[nH]c(C(=O)N3CCc4c3ccc3[nH]c(C(=O)N5CCc6c5ccc5[nH]c(C(=O)OCCc7ccc([N+](=O)[O-])cc7)cc65)cc43)cc21)c1ccc(/N=N/c2ccccc2)cc1.
What is the InChIKey of 2-(4-nitrophenyl)ethyl 6-[6-[6-[2-(N-ethyl-4-phenyldiazenylanilino)acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-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 LPPILOAMXGPKLO-AIDPXTNXSA-N. The full InChI is InChI=1S/C57H48N10O7/c1-2-63(37-14-10-36(11-15-37)62-61-35-6-4-3-5-7-35)33-54(68)64-26-22-39-42-30-48(58-45(42)16-19-51(39)64)55(69)65-27-23-40-43-31-49(59-46(43)17-20-52(40)65)56(70)66-28-24-41-44-32-50(60-47(44)18-21-53(41)66)57(71)74-29-25-34-8-12-38(13-9-34)67(72)73/h3-21,30-32,58-60H,2,22-29,33H2,1H3/b62-61+.
What are the key properties of 2-(4-nitrophenyl)ethyl 6-[6-[6-[2-(N-ethyl-4-phenyldiazenylanilino)acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-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-[6-[2-(N-ethyl-4-phenyldiazenylanilino)acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-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 985.07 g/mol, XLogP of 10.68, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)ethyl 6-[6-[6-[2-(N-ethyl-4-phenyldiazenylanilino)acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-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 59882385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).