[3-[(4-nitrophenyl)methoxy]phenyl] 1,10-dimethyl-3,9-dihydropyrrolo[3,2-b]carbazole-2-carboxylate

C30H23N3O5 — CID 57064252

IUPAC[3-[(4-nitrophenyl)methoxy]phenyl] 1,10-dimethyl-3,9-dihydropyrrolo[3,2-b]carbazole-2-carboxylate
SMILESCc1c(C(=O)Oc2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)[nH]c2cc3c([nH]c4ccccc43)c(C)c12
InChIInChI=1S/C30H23N3O5/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/h3-15,31-32H,16H2,1-2H3
InChIKeySZCOBSRMVHFWNL-UHFFFAOYSA-N
MW505.53 g/mol
LogP7.13
Rot. Bonds6

About [3-[(4-nitrophenyl)methoxy]phenyl] 1,10-dimethyl-3,9-dihydropyrrolo[3,2-b]carbazole-2-carboxylate

[3-[(4-nitrophenyl)methoxy]phenyl] 1,10-dimethyl-3,9-dihydropyrrolo[3,2-b]carbazole-2-carboxylate (PubChem CID 57064252) has the molecular formula C30H23N3O5 and a molecular weight of 505.53 g/mol. Its IUPAC name is [3-[(4-nitrophenyl)methoxy]phenyl] 1,10-dimethyl-3,9-dihydropyrrolo[3,2-b]carbazole-2-carboxylate.

Molecular Properties

Compound Name[3-[(4-nitrophenyl)methoxy]phenyl] 1,10-dimethyl-3,9-dihydropyrrolo[3,2-b]carbazole-2-carboxylate
PubChem CID57064252
Molecular FormulaC30H23N3O5
Molecular Weight505.53 g/mol
Exact Mass505.16
IUPAC Name[3-[(4-nitrophenyl)methoxy]phenyl] 1,10-dimethyl-3,9-dihydropyrrolo[3,2-b]carbazole-2-carboxylate
SMILESCc1c(C(=O)Oc2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)[nH]c2cc3c([nH]c4ccccc43)c(C)c12
InChIInChI=1S/C30H23N3O5/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/h3-15,31-32H,16H2,1-2H3
InChIKeySZCOBSRMVHFWNL-UHFFFAOYSA-N
XLogP7.13
TPSA110.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.53
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-dimethyl-3,9-dihydropyrrolo[3,2-b]carbazole-2-carboxylate?
The IUPAC name of [3-[(4-nitrophenyl)methoxy]phenyl] 1,10-dimethyl-3,9-dihydropyrrolo[3,2-b]carbazole-2-carboxylate (CID 57064252) is [3-[(4-nitrophenyl)methoxy]phenyl] 1,10-dimethyl-3,9-dihydropyrrolo[3,2-b]carbazole-2-carboxylate.
What is the SMILES notation for [3-[(4-nitrophenyl)methoxy]phenyl] 1,10-dimethyl-3,9-dihydropyrrolo[3,2-b]carbazole-2-carboxylate?
The canonical SMILES for [3-[(4-nitrophenyl)methoxy]phenyl] 1,10-dimethyl-3,9-dihydropyrrolo[3,2-b]carbazole-2-carboxylate is Cc1c(C(=O)Oc2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)[nH]c2cc3c([nH]c4ccccc43)c(C)c12.
What is the InChIKey of [3-[(4-nitrophenyl)methoxy]phenyl] 1,10-dimethyl-3,9-dihydropyrrolo[3,2-b]carbazole-2-carboxylate?
The InChIKey is SZCOBSRMVHFWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N3O5/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/h3-15,31-32H,16H2,1-2H3.
What are the key properties of [3-[(4-nitrophenyl)methoxy]phenyl] 1,10-dimethyl-3,9-dihydropyrrolo[3,2-b]carbazole-2-carboxylate?
[3-[(4-nitrophenyl)methoxy]phenyl] 1,10-dimethyl-3,9-dihydropyrrolo[3,2-b]carbazole-2-carboxylate has a molecular weight of 505.53 g/mol, XLogP of 7.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-nitrophenyl)methoxy]phenyl] 1,10-dimethyl-3,9-dihydropyrrolo[3,2-b]carbazole-2-carboxylate is sourced from PubChem (CID 57064252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).