2-[1-[(1R,13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraene-11-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboximidic acid

C36H28N6O4 — CID 138397776

IUPAC2-[1-[(1R,13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraene-11-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboximidic acid
SMILES[H]/N=C(\O)N1CCc2c1ccc1[nH]c(C(=O)N3CCc4c3ccc3[nH]cc(C(=O)N5C[C@H]6C[C@@]67C5=CC(=O)c5ccccc57)c43)cc21
InChIInChI=1S/C36H28N6O4/c37-35(46)41-12-9-19-22-13-27(39-25(22)5-7-28(19)41)34(45)40-11-10-21-29(40)8-6-26-32(21)23(16-38-26)33(44)42-17-18-15-36(18)24-4-2-1-3-20(24)30(43)14-31(36)42/h1-8,13-14,16,18,38-39H,9-12,15,17H2,(H2,37,46)/t18-,36-/m1/s1
InChIKeyFDRUQUSDNFAPMO-NNIOICJLSA-N
MW608.66 g/mol
LogP5.20
Rot. Bonds2

About 2-[1-[(1R,13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraene-11-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboximidic acid

2-[1-[(1R,13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraene-11-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboximidic acid (PubChem CID 138397776) has the molecular formula C36H28N6O4 and a molecular weight of 608.66 g/mol. Its IUPAC name is 2-[1-[(1R,13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraene-11-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboximidic acid.

Molecular Properties

Compound Name2-[1-[(1R,13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraene-11-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboximidic acid
PubChem CID138397776
Molecular FormulaC36H28N6O4
Molecular Weight608.66 g/mol
Exact Mass608.22
IUPAC Name2-[1-[(1R,13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraene-11-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboximidic acid
SMILES[H]/N=C(\O)N1CCc2c1ccc1[nH]c(C(=O)N3CCc4c3ccc3[nH]cc(C(=O)N5C[C@H]6C[C@@]67C5=CC(=O)c5ccccc57)c43)cc21
InChIInChI=1S/C36H28N6O4/c37-35(46)41-12-9-19-22-13-27(39-25(22)5-7-28(19)41)34(45)40-11-10-21-29(40)8-6-26-32(21)23(16-38-26)33(44)42-17-18-15-36(18)24-4-2-1-3-20(24)30(43)14-31(36)42/h1-8,13-14,16,18,38-39H,9-12,15,17H2,(H2,37,46)/t18-,36-/m1/s1
InChIKeyFDRUQUSDNFAPMO-NNIOICJLSA-N
XLogP5.20
TPSA136.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.66
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[1-[(1R,13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraene-11-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboximidic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1R,13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraene-11-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboximidic acid?
The IUPAC name of 2-[1-[(1R,13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraene-11-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboximidic acid (CID 138397776) is 2-[1-[(1R,13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraene-11-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboximidic acid.
What is the SMILES notation for 2-[1-[(1R,13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraene-11-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboximidic acid?
The canonical SMILES for 2-[1-[(1R,13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraene-11-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboximidic acid is [H]/N=C(\O)N1CCc2c1ccc1[nH]c(C(=O)N3CCc4c3ccc3[nH]cc(C(=O)N5C[C@H]6C[C@@]67C5=CC(=O)c5ccccc57)c43)cc21.
What is the InChIKey of 2-[1-[(1R,13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraene-11-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboximidic acid?
The InChIKey is FDRUQUSDNFAPMO-NNIOICJLSA-N. The full InChI is InChI=1S/C36H28N6O4/c37-35(46)41-12-9-19-22-13-27(39-25(22)5-7-28(19)41)34(45)40-11-10-21-29(40)8-6-26-32(21)23(16-38-26)33(44)42-17-18-15-36(18)24-4-2-1-3-20(24)30(43)14-31(36)42/h1-8,13-14,16,18,38-39H,9-12,15,17H2,(H2,37,46)/t18-,36-/m1/s1.
What are the key properties of 2-[1-[(1R,13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraene-11-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboximidic acid?
2-[1-[(1R,13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraene-11-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboximidic acid has a molecular weight of 608.66 g/mol, XLogP of 5.20, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1R,13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraene-11-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboximidic acid is sourced from PubChem (CID 138397776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).