2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(3,3-dimethyl-5-nitro-1H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-nitroindole

C30H29ClN4O4 — CID 100921831

IUPAC2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(3,3-dimethyl-5-nitro-1H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-nitroindole
SMILESCC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3\Nc4ccc([N+](=O)[O-])cc4C3(C)C)CCC2)=Nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C30H29ClN4O4/c1-29(2)22-16-20(34(36)37)10-12-24(22)32-26(29)14-8-18-6-5-7-19(28(18)31)9-15-27-30(3,4)23-17-21(35(38)39)11-13-25(23)33-27/h8-17,32H,5-7H2,1-4H3/b15-9+,18-8+,26-14-
InChIKeyKICMLGUJBOOOMD-NJJUPGNZSA-N
MW545.04 g/mol
LogP8.31
Rot. Bonds5

About 2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(3,3-dimethyl-5-nitro-1H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-nitroindole

2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(3,3-dimethyl-5-nitro-1H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-nitroindole (PubChem CID 100921831) has the molecular formula C30H29ClN4O4 and a molecular weight of 545.04 g/mol. Its IUPAC name is 2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(3,3-dimethyl-5-nitro-1H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-nitroindole.

Molecular Properties

Compound Name2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(3,3-dimethyl-5-nitro-1H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-nitroindole
PubChem CID100921831
Molecular FormulaC30H29ClN4O4
Molecular Weight545.04 g/mol
Exact Mass544.19
IUPAC Name2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(3,3-dimethyl-5-nitro-1H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-nitroindole
SMILESCC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3\Nc4ccc([N+](=O)[O-])cc4C3(C)C)CCC2)=Nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C30H29ClN4O4/c1-29(2)22-16-20(34(36)37)10-12-24(22)32-26(29)14-8-18-6-5-7-19(28(18)31)9-15-27-30(3,4)23-17-21(35(38)39)11-13-25(23)33-27/h8-17,32H,5-7H2,1-4H3/b15-9+,18-8+,26-14-
InChIKeyKICMLGUJBOOOMD-NJJUPGNZSA-N
XLogP8.31
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.04
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(3,3-dimethyl-5-nitro-1H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-nitroindole?
The IUPAC name of 2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(3,3-dimethyl-5-nitro-1H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-nitroindole (CID 100921831) is 2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(3,3-dimethyl-5-nitro-1H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-nitroindole.
What is the SMILES notation for 2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(3,3-dimethyl-5-nitro-1H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-nitroindole?
The canonical SMILES for 2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(3,3-dimethyl-5-nitro-1H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-nitroindole is CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3\Nc4ccc([N+](=O)[O-])cc4C3(C)C)CCC2)=Nc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(3,3-dimethyl-5-nitro-1H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-nitroindole?
The InChIKey is KICMLGUJBOOOMD-NJJUPGNZSA-N. The full InChI is InChI=1S/C30H29ClN4O4/c1-29(2)22-16-20(34(36)37)10-12-24(22)32-26(29)14-8-18-6-5-7-19(28(18)31)9-15-27-30(3,4)23-17-21(35(38)39)11-13-25(23)33-27/h8-17,32H,5-7H2,1-4H3/b15-9+,18-8+,26-14-.
What are the key properties of 2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(3,3-dimethyl-5-nitro-1H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-nitroindole?
2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(3,3-dimethyl-5-nitro-1H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-nitroindole has a molecular weight of 545.04 g/mol, XLogP of 8.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(3,3-dimethyl-5-nitro-1H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-nitroindole is sourced from PubChem (CID 100921831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).