6-[6-[5-[[4-(dimethylamino)phenyl]diazenyl]-1H-indole-2-carbonyl]-2,3,7,8-tetrahydro-1H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid

C39H34N8O4 — CID 146641549

IUPAC6-[6-[5-[[4-(dimethylamino)phenyl]diazenyl]-1H-indole-2-carbonyl]-2,3,7,8-tetrahydro-1H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid
SMILESCN(C)c1ccc(/N=N/c2ccc3[nH]c(C(=O)N4CCc5c4ccc4c5CC(C(=O)N5CCc6c5ccc5[nH]c(C(=O)O)cc65)N4)cc3c2)cc1
InChIInChI=1S/C39H34N8O4/c1-45(2)24-6-3-22(4-7-24)43-44-23-5-8-29-21(17-23)18-32(40-29)37(48)46-15-13-25-27-19-33(41-30(27)9-11-35(25)46)38(49)47-16-14-26-28-20-34(39(50)51)42-31(28)10-12-36(26)47/h3-12,17-18,20,33,40-42H,13-16,19H2,1-2H3,(H,50,51)/b44-43+
InChIKeyNLHPFQCGLXLWRJ-VGFSZAGXSA-N
MW678.75 g/mol
LogP6.96
Rot. Bonds6

About 6-[6-[5-[[4-(dimethylamino)phenyl]diazenyl]-1H-indole-2-carbonyl]-2,3,7,8-tetrahydro-1H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid

6-[6-[5-[[4-(dimethylamino)phenyl]diazenyl]-1H-indole-2-carbonyl]-2,3,7,8-tetrahydro-1H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid (PubChem CID 146641549) has the molecular formula C39H34N8O4 and a molecular weight of 678.75 g/mol. Its IUPAC name is 6-[6-[5-[[4-(dimethylamino)phenyl]diazenyl]-1H-indole-2-carbonyl]-2,3,7,8-tetrahydro-1H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid.

Molecular Properties

Compound Name6-[6-[5-[[4-(dimethylamino)phenyl]diazenyl]-1H-indole-2-carbonyl]-2,3,7,8-tetrahydro-1H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid
PubChem CID146641549
Molecular FormulaC39H34N8O4
Molecular Weight678.75 g/mol
Exact Mass678.27
IUPAC Name6-[6-[5-[[4-(dimethylamino)phenyl]diazenyl]-1H-indole-2-carbonyl]-2,3,7,8-tetrahydro-1H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid
SMILESCN(C)c1ccc(/N=N/c2ccc3[nH]c(C(=O)N4CCc5c4ccc4c5CC(C(=O)N5CCc6c5ccc5[nH]c(C(=O)O)cc65)N4)cc3c2)cc1
InChIInChI=1S/C39H34N8O4/c1-45(2)24-6-3-22(4-7-24)43-44-23-5-8-29-21(17-23)18-32(40-29)37(48)46-15-13-25-27-19-33(41-30(27)9-11-35(25)46)38(49)47-16-14-26-28-20-34(39(50)51)42-31(28)10-12-36(26)47/h3-12,17-18,20,33,40-42H,13-16,19H2,1-2H3,(H,50,51)/b44-43+
InChIKeyNLHPFQCGLXLWRJ-VGFSZAGXSA-N
XLogP6.96
TPSA149.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.75
LogP ≤ 56.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[5-[[4-(dimethylamino)phenyl]diazenyl]-1H-indole-2-carbonyl]-2,3,7,8-tetrahydro-1H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid?
The IUPAC name of 6-[6-[5-[[4-(dimethylamino)phenyl]diazenyl]-1H-indole-2-carbonyl]-2,3,7,8-tetrahydro-1H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid (CID 146641549) is 6-[6-[5-[[4-(dimethylamino)phenyl]diazenyl]-1H-indole-2-carbonyl]-2,3,7,8-tetrahydro-1H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid.
What is the SMILES notation for 6-[6-[5-[[4-(dimethylamino)phenyl]diazenyl]-1H-indole-2-carbonyl]-2,3,7,8-tetrahydro-1H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid?
The canonical SMILES for 6-[6-[5-[[4-(dimethylamino)phenyl]diazenyl]-1H-indole-2-carbonyl]-2,3,7,8-tetrahydro-1H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid is CN(C)c1ccc(/N=N/c2ccc3[nH]c(C(=O)N4CCc5c4ccc4c5CC(C(=O)N5CCc6c5ccc5[nH]c(C(=O)O)cc65)N4)cc3c2)cc1.
What is the InChIKey of 6-[6-[5-[[4-(dimethylamino)phenyl]diazenyl]-1H-indole-2-carbonyl]-2,3,7,8-tetrahydro-1H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid?
The InChIKey is NLHPFQCGLXLWRJ-VGFSZAGXSA-N. The full InChI is InChI=1S/C39H34N8O4/c1-45(2)24-6-3-22(4-7-24)43-44-23-5-8-29-21(17-23)18-32(40-29)37(48)46-15-13-25-27-19-33(41-30(27)9-11-35(25)46)38(49)47-16-14-26-28-20-34(39(50)51)42-31(28)10-12-36(26)47/h3-12,17-18,20,33,40-42H,13-16,19H2,1-2H3,(H,50,51)/b44-43+.
What are the key properties of 6-[6-[5-[[4-(dimethylamino)phenyl]diazenyl]-1H-indole-2-carbonyl]-2,3,7,8-tetrahydro-1H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid?
6-[6-[5-[[4-(dimethylamino)phenyl]diazenyl]-1H-indole-2-carbonyl]-2,3,7,8-tetrahydro-1H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid has a molecular weight of 678.75 g/mol, XLogP of 6.96, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[5-[[4-(dimethylamino)phenyl]diazenyl]-1H-indole-2-carbonyl]-2,3,7,8-tetrahydro-1H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid is sourced from PubChem (CID 146641549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).