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

C71H60N8O10 — CID 58774076

IUPAC2-(4-nitrophenyl)ethyl 6-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]anilino]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)c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C71H60N8O10/c1-86-50-21-15-46(16-22-50)71(45-9-5-3-6-10-45,47-17-23-51(87-2)24-18-47)89-43-75(48-11-7-4-8-12-48)42-67(80)76-35-31-52-55-39-61(72-58(55)25-28-64(52)76)68(81)77-36-32-53-56-40-62(73-59(56)26-29-65(53)77)69(82)78-37-33-54-57-41-63(74-60(57)27-30-66(54)78)70(83)88-38-34-44-13-19-49(20-14-44)79(84)85/h3-30,39-41,72-74H,31-38,42-43H2,1-2H3
InChIKeyBVZCEXPVRUZHMS-UHFFFAOYSA-N
MW1185.31 g/mol
LogP12.22
Rot. Bonds18

About 2-(4-nitrophenyl)ethyl 6-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]anilino]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]anilino]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 58774076) has the molecular formula C71H60N8O10 and a molecular weight of 1185.31 g/mol. Its IUPAC name is 2-(4-nitrophenyl)ethyl 6-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]anilino]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]anilino]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 CID58774076
Molecular FormulaC71H60N8O10
Molecular Weight1185.31 g/mol
Exact Mass1184.44
IUPAC Name2-(4-nitrophenyl)ethyl 6-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]anilino]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)c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C71H60N8O10/c1-86-50-21-15-46(16-22-50)71(45-9-5-3-6-10-45,47-17-23-51(87-2)24-18-47)89-43-75(48-11-7-4-8-12-48)42-67(80)76-35-31-52-55-39-61(72-58(55)25-28-64(52)76)68(81)77-36-32-53-56-40-62(73-59(56)26-29-65(53)77)69(82)78-37-33-54-57-41-63(74-60(57)27-30-66(54)78)70(83)88-38-34-44-13-19-49(20-14-44)79(84)85/h3-30,39-41,72-74H,31-38,42-43H2,1-2H3
InChIKeyBVZCEXPVRUZHMS-UHFFFAOYSA-N
XLogP12.22
TPSA208.67 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001185.31
LogP ≤ 512.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 2-(4-nitrophenyl)ethyl 6-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]anilino]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]anilino]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]anilino]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 58774076) is 2-(4-nitrophenyl)ethyl 6-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]anilino]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]anilino]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]anilino]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)c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-(4-nitrophenyl)ethyl 6-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]anilino]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 BVZCEXPVRUZHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H60N8O10/c1-86-50-21-15-46(16-22-50)71(45-9-5-3-6-10-45,47-17-23-51(87-2)24-18-47)89-43-75(48-11-7-4-8-12-48)42-67(80)76-35-31-52-55-39-61(72-58(55)25-28-64(52)76)68(81)77-36-32-53-56-40-62(73-59(56)26-29-65(53)77)69(82)78-37-33-54-57-41-63(74-60(57)27-30-66(54)78)70(83)88-38-34-44-13-19-49(20-14-44)79(84)85/h3-30,39-41,72-74H,31-38,42-43H2,1-2H3.
What are the key properties of 2-(4-nitrophenyl)ethyl 6-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]anilino]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]anilino]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 1185.31 g/mol, XLogP of 12.22, 18 rotatable bonds, 3 hydrogen bond donors, and 11 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]anilino]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 58774076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).