2-(4-nitrophenyl)ethyl 6-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-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

C77H64N10O10 — CID 20605773

IUPAC2-(4-nitrophenyl)ethyl 6-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-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
SMILESCOc1ccc(C(OCN(CC(=O)N2CCc3c2ccc2[nH]c(C(=O)N4CCc5c4ccc4[nH]c(C(=O)N6CCc7c6ccc6[nH]c(C(=O)OCCc8ccc([N+](=O)[O-])cc8)cc76)cc54)cc32)c2ccc(/N=N/c3ccccc3)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C77H64N10O10/c1-94-56-25-15-50(16-26-56)77(49-9-5-3-6-10-49,51-17-27-57(95-2)28-18-51)97-47-83(54-23-19-53(20-24-54)82-81-52-11-7-4-8-12-52)46-73(88)84-39-35-58-61-43-67(78-64(61)29-32-70(58)84)74(89)85-40-36-59-62-44-68(79-65(62)30-33-71(59)85)75(90)86-41-37-60-63-45-69(80-66(63)31-34-72(60)86)76(91)96-42-38-48-13-21-55(22-14-48)87(92)93/h3-34,43-45,78-80H,35-42,46-47H2,1-2H3/b82-81+
InChIKeyJIUQLVAUKVWJSZ-HZQSNCGTSA-N
MW1289.42 g/mol
LogP14.64
Rot. Bonds20

About 2-(4-nitrophenyl)ethyl 6-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-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-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-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 20605773) has the molecular formula C77H64N10O10 and a molecular weight of 1289.42 g/mol. Its IUPAC name is 2-(4-nitrophenyl)ethyl 6-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-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-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-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 CID20605773
Molecular FormulaC77H64N10O10
Molecular Weight1289.42 g/mol
Exact Mass1288.48
IUPAC Name2-(4-nitrophenyl)ethyl 6-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-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
SMILESCOc1ccc(C(OCN(CC(=O)N2CCc3c2ccc2[nH]c(C(=O)N4CCc5c4ccc4[nH]c(C(=O)N6CCc7c6ccc6[nH]c(C(=O)OCCc8ccc([N+](=O)[O-])cc8)cc76)cc54)cc32)c2ccc(/N=N/c3ccccc3)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C77H64N10O10/c1-94-56-25-15-50(16-26-56)77(49-9-5-3-6-10-49,51-17-27-57(95-2)28-18-51)97-47-83(54-23-19-53(20-24-54)82-81-52-11-7-4-8-12-52)46-73(88)84-39-35-58-61-43-67(78-64(61)29-32-70(58)84)74(89)85-40-36-59-62-44-68(79-65(62)30-33-71(59)85)75(90)86-41-37-60-63-45-69(80-66(63)31-34-72(60)86)76(91)96-42-38-48-13-21-55(22-14-48)87(92)93/h3-34,43-45,78-80H,35-42,46-47H2,1-2H3/b82-81+
InChIKeyJIUQLVAUKVWJSZ-HZQSNCGTSA-N
XLogP14.64
TPSA233.39 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001289.42
LogP ≤ 514.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 2-(4-nitrophenyl)ethyl 6-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-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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Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)ethyl 6-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-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-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-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 20605773) is 2-(4-nitrophenyl)ethyl 6-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-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-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-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-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-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 COc1ccc(C(OCN(CC(=O)N2CCc3c2ccc2[nH]c(C(=O)N4CCc5c4ccc4[nH]c(C(=O)N6CCc7c6ccc6[nH]c(C(=O)OCCc8ccc([N+](=O)[O-])cc8)cc76)cc54)cc32)c2ccc(/N=N/c3ccccc3)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-(4-nitrophenyl)ethyl 6-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-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 JIUQLVAUKVWJSZ-HZQSNCGTSA-N. The full InChI is InChI=1S/C77H64N10O10/c1-94-56-25-15-50(16-26-56)77(49-9-5-3-6-10-49,51-17-27-57(95-2)28-18-51)97-47-83(54-23-19-53(20-24-54)82-81-52-11-7-4-8-12-52)46-73(88)84-39-35-58-61-43-67(78-64(61)29-32-70(58)84)74(89)85-40-36-59-62-44-68(79-65(62)30-33-71(59)85)75(90)86-41-37-60-63-45-69(80-66(63)31-34-72(60)86)76(91)96-42-38-48-13-21-55(22-14-48)87(92)93/h3-34,43-45,78-80H,35-42,46-47H2,1-2H3/b82-81+.
What are the key properties of 2-(4-nitrophenyl)ethyl 6-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-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-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-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 1289.42 g/mol, XLogP of 14.64, 20 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)ethyl 6-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-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 20605773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).