[[6-[6-[6-(2-aminoacetyl)-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-carbonyl]amino]methoxy-methylphosphinic acid

C37H35N8O7P — CID 58922260

IUPAC[[6-[6-[6-(2-aminoacetyl)-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-carbonyl]amino]methoxy-methylphosphinic acid
SMILESCP(=O)(O)OCNC(=O)c1cc2c3c(ccc2[nH]1)N(C(=O)c1cc2c4c(ccc2[nH]1)N(C(=O)c1cc2c5c(ccc2[nH]1)N(C(=O)CN)CC5)CC4)CC3
InChIInChI=1S/C37H35N8O7P/c1-53(50,51)52-18-39-35(47)28-14-22-20-9-12-44(32(20)6-3-25(22)40-28)37(49)30-16-24-21-10-13-45(33(21)7-4-27(24)42-30)36(48)29-15-23-19-8-11-43(34(46)17-38)31(19)5-2-26(23)41-29/h2-7,14-16,40-42H,8-13,17-18,38H2,1H3,(H,39,47)(H,50,51)
InChIKeyJAAALZMPMSLSQA-UHFFFAOYSA-N
MW734.71 g/mol
LogP3.90
Rot. Bonds7

About [[6-[6-[6-(2-aminoacetyl)-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-carbonyl]amino]methoxy-methylphosphinic acid

[[6-[6-[6-(2-aminoacetyl)-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-carbonyl]amino]methoxy-methylphosphinic acid (PubChem CID 58922260) has the molecular formula C37H35N8O7P and a molecular weight of 734.71 g/mol. Its IUPAC name is [[6-[6-[6-(2-aminoacetyl)-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-carbonyl]amino]methoxy-methylphosphinic acid.

Molecular Properties

Compound Name[[6-[6-[6-(2-aminoacetyl)-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-carbonyl]amino]methoxy-methylphosphinic acid
PubChem CID58922260
Molecular FormulaC37H35N8O7P
Molecular Weight734.71 g/mol
Exact Mass734.24
IUPAC Name[[6-[6-[6-(2-aminoacetyl)-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-carbonyl]amino]methoxy-methylphosphinic acid
SMILESCP(=O)(O)OCNC(=O)c1cc2c3c(ccc2[nH]1)N(C(=O)c1cc2c4c(ccc2[nH]1)N(C(=O)c1cc2c5c(ccc2[nH]1)N(C(=O)CN)CC5)CC4)CC3
InChIInChI=1S/C37H35N8O7P/c1-53(50,51)52-18-39-35(47)28-14-22-20-9-12-44(32(20)6-3-25(22)40-28)37(49)30-16-24-21-10-13-45(33(21)7-4-27(24)42-30)36(48)29-15-23-19-8-11-43(34(46)17-38)31(19)5-2-26(23)41-29/h2-7,14-16,40-42H,8-13,17-18,38H2,1H3,(H,39,47)(H,50,51)
InChIKeyJAAALZMPMSLSQA-UHFFFAOYSA-N
XLogP3.90
TPSA209.95 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.71
LogP ≤ 53.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[6-[6-[6-(2-aminoacetyl)-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-carbonyl]amino]methoxy-methylphosphinic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[6-[6-[6-(2-aminoacetyl)-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-carbonyl]amino]methoxy-methylphosphinic acid?
The IUPAC name of [[6-[6-[6-(2-aminoacetyl)-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-carbonyl]amino]methoxy-methylphosphinic acid (CID 58922260) is [[6-[6-[6-(2-aminoacetyl)-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-carbonyl]amino]methoxy-methylphosphinic acid.
What is the SMILES notation for [[6-[6-[6-(2-aminoacetyl)-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-carbonyl]amino]methoxy-methylphosphinic acid?
The canonical SMILES for [[6-[6-[6-(2-aminoacetyl)-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-carbonyl]amino]methoxy-methylphosphinic acid is CP(=O)(O)OCNC(=O)c1cc2c3c(ccc2[nH]1)N(C(=O)c1cc2c4c(ccc2[nH]1)N(C(=O)c1cc2c5c(ccc2[nH]1)N(C(=O)CN)CC5)CC4)CC3.
What is the InChIKey of [[6-[6-[6-(2-aminoacetyl)-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-carbonyl]amino]methoxy-methylphosphinic acid?
The InChIKey is JAAALZMPMSLSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N8O7P/c1-53(50,51)52-18-39-35(47)28-14-22-20-9-12-44(32(20)6-3-25(22)40-28)37(49)30-16-24-21-10-13-45(33(21)7-4-27(24)42-30)36(48)29-15-23-19-8-11-43(34(46)17-38)31(19)5-2-26(23)41-29/h2-7,14-16,40-42H,8-13,17-18,38H2,1H3,(H,39,47)(H,50,51).
What are the key properties of [[6-[6-[6-(2-aminoacetyl)-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-carbonyl]amino]methoxy-methylphosphinic acid?
[[6-[6-[6-(2-aminoacetyl)-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-carbonyl]amino]methoxy-methylphosphinic acid has a molecular weight of 734.71 g/mol, XLogP of 3.90, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-[6-[6-(2-aminoacetyl)-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-carbonyl]amino]methoxy-methylphosphinic acid is sourced from PubChem (CID 58922260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).