methyl 6-[6-[6-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]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

C56H47N7O6 — CID 22890116

IUPACmethyl 6-[6-[6-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]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
SMILESCOC(=O)c1cc2c3c(ccc2[nH]1)N(C(=O)c1cc2c4c(ccc2[nH]1)N(C(=O)c1cc2c5c(ccc2[nH]1)N(C(=O)CNC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1)CC5)CC4)CC3
InChIInChI=1S/C56H47N7O6/c1-68-36-15-13-35(14-16-36)56(33-9-5-3-6-10-33,34-11-7-4-8-12-34)57-32-52(64)61-26-23-37-40-29-46(58-43(40)17-20-49(37)61)53(65)62-27-24-38-41-30-47(59-44(41)18-21-50(38)62)54(66)63-28-25-39-42-31-48(55(67)69-2)60-45(42)19-22-51(39)63/h3-22,29-31,57-60H,23-28,32H2,1-2H3
InChIKeyKYVXNIDVBIVXNL-UHFFFAOYSA-N
MW914.04 g/mol
LogP8.80
Rot. Bonds10

About methyl 6-[6-[6-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]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

methyl 6-[6-[6-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]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 22890116) has the molecular formula C56H47N7O6 and a molecular weight of 914.04 g/mol. Its IUPAC name is methyl 6-[6-[6-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]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 Namemethyl 6-[6-[6-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]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 CID22890116
Molecular FormulaC56H47N7O6
Molecular Weight914.04 g/mol
Exact Mass913.36
IUPAC Namemethyl 6-[6-[6-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]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
SMILESCOC(=O)c1cc2c3c(ccc2[nH]1)N(C(=O)c1cc2c4c(ccc2[nH]1)N(C(=O)c1cc2c5c(ccc2[nH]1)N(C(=O)CNC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1)CC5)CC4)CC3
InChIInChI=1S/C56H47N7O6/c1-68-36-15-13-35(14-16-36)56(33-9-5-3-6-10-33,34-11-7-4-8-12-34)57-32-52(64)61-26-23-37-40-29-46(58-43(40)17-20-49(37)61)53(65)62-27-24-38-41-30-47(59-44(41)18-21-50(38)62)54(66)63-28-25-39-42-31-48(55(67)69-2)60-45(42)19-22-51(39)63/h3-22,29-31,57-60H,23-28,32H2,1-2H3
InChIKeyKYVXNIDVBIVXNL-UHFFFAOYSA-N
XLogP8.80
TPSA155.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.04
LogP ≤ 58.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze methyl 6-[6-[6-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]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 methyl 6-[6-[6-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]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 methyl 6-[6-[6-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]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 22890116) is methyl 6-[6-[6-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]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 methyl 6-[6-[6-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]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 methyl 6-[6-[6-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]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 COC(=O)c1cc2c3c(ccc2[nH]1)N(C(=O)c1cc2c4c(ccc2[nH]1)N(C(=O)c1cc2c5c(ccc2[nH]1)N(C(=O)CNC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1)CC5)CC4)CC3.
What is the InChIKey of methyl 6-[6-[6-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]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 KYVXNIDVBIVXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H47N7O6/c1-68-36-15-13-35(14-16-36)56(33-9-5-3-6-10-33,34-11-7-4-8-12-34)57-32-52(64)61-26-23-37-40-29-46(58-43(40)17-20-49(37)61)53(65)62-27-24-38-41-30-47(59-44(41)18-21-50(38)62)54(66)63-28-25-39-42-31-48(55(67)69-2)60-45(42)19-22-51(39)63/h3-22,29-31,57-60H,23-28,32H2,1-2H3.
What are the key properties of methyl 6-[6-[6-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]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?
methyl 6-[6-[6-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]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 914.04 g/mol, XLogP of 8.80, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[6-[6-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]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 22890116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).