[3-[(4-nitrophenyl)methoxy]phenyl] 1,10-dimethylpyrrolo[3,2-b]carbazole-2-carboxylate

C30H21N3O5 — CID 19367642

IUPAC[3-[(4-nitrophenyl)methoxy]phenyl] 1,10-dimethylpyrrolo[3,2-b]carbazole-2-carboxylate
SMILESCC1=c2c(cc3c(c2C)N=c2ccccc2=3)N=C1C(=O)Oc1cccc(OCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C30H21N3O5/c1-17-27-18(2)29(32-26(27)15-24-23-8-3-4-9-25(23)31-28(17)24)30(34)38-22-7-5-6-21(14-22)37-16-19-10-12-20(13-11-19)33(35)36/h3-15H,16H2,1-2H3
InChIKeyDLESBNBMBOGSRS-UHFFFAOYSA-N
MW503.51 g/mol
LogP4.90
Rot. Bonds6

About [3-[(4-nitrophenyl)methoxy]phenyl] 1,10-dimethylpyrrolo[3,2-b]carbazole-2-carboxylate

[3-[(4-nitrophenyl)methoxy]phenyl] 1,10-dimethylpyrrolo[3,2-b]carbazole-2-carboxylate (PubChem CID 19367642) has the molecular formula C30H21N3O5 and a molecular weight of 503.51 g/mol. Its IUPAC name is [3-[(4-nitrophenyl)methoxy]phenyl] 1,10-dimethylpyrrolo[3,2-b]carbazole-2-carboxylate.

Molecular Properties

Compound Name[3-[(4-nitrophenyl)methoxy]phenyl] 1,10-dimethylpyrrolo[3,2-b]carbazole-2-carboxylate
PubChem CID19367642
Molecular FormulaC30H21N3O5
Molecular Weight503.51 g/mol
Exact Mass503.15
IUPAC Name[3-[(4-nitrophenyl)methoxy]phenyl] 1,10-dimethylpyrrolo[3,2-b]carbazole-2-carboxylate
SMILESCC1=c2c(cc3c(c2C)N=c2ccccc2=3)N=C1C(=O)Oc1cccc(OCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C30H21N3O5/c1-17-27-18(2)29(32-26(27)15-24-23-8-3-4-9-25(23)31-28(17)24)30(34)38-22-7-5-6-21(14-22)37-16-19-10-12-20(13-11-19)33(35)36/h3-15H,16H2,1-2H3
InChIKeyDLESBNBMBOGSRS-UHFFFAOYSA-N
XLogP4.90
TPSA103.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.51
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(4-nitrophenyl)methoxy]phenyl] 1,10-dimethylpyrrolo[3,2-b]carbazole-2-carboxylate?
The IUPAC name of [3-[(4-nitrophenyl)methoxy]phenyl] 1,10-dimethylpyrrolo[3,2-b]carbazole-2-carboxylate (CID 19367642) is [3-[(4-nitrophenyl)methoxy]phenyl] 1,10-dimethylpyrrolo[3,2-b]carbazole-2-carboxylate.
What is the SMILES notation for [3-[(4-nitrophenyl)methoxy]phenyl] 1,10-dimethylpyrrolo[3,2-b]carbazole-2-carboxylate?
The canonical SMILES for [3-[(4-nitrophenyl)methoxy]phenyl] 1,10-dimethylpyrrolo[3,2-b]carbazole-2-carboxylate is CC1=c2c(cc3c(c2C)N=c2ccccc2=3)N=C1C(=O)Oc1cccc(OCc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of [3-[(4-nitrophenyl)methoxy]phenyl] 1,10-dimethylpyrrolo[3,2-b]carbazole-2-carboxylate?
The InChIKey is DLESBNBMBOGSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N3O5/c1-17-27-18(2)29(32-26(27)15-24-23-8-3-4-9-25(23)31-28(17)24)30(34)38-22-7-5-6-21(14-22)37-16-19-10-12-20(13-11-19)33(35)36/h3-15H,16H2,1-2H3.
What are the key properties of [3-[(4-nitrophenyl)methoxy]phenyl] 1,10-dimethylpyrrolo[3,2-b]carbazole-2-carboxylate?
[3-[(4-nitrophenyl)methoxy]phenyl] 1,10-dimethylpyrrolo[3,2-b]carbazole-2-carboxylate has a molecular weight of 503.51 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-nitrophenyl)methoxy]phenyl] 1,10-dimethylpyrrolo[3,2-b]carbazole-2-carboxylate is sourced from PubChem (CID 19367642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).