(3,3-dimethyl-2-naphthalen-2-yl-2H-indol-1-yl)-(4-nitrophenyl)methanone

C27H22N2O3 — CID 101263910

IUPAC(3,3-dimethyl-2-naphthalen-2-yl-2H-indol-1-yl)-(4-nitrophenyl)methanone
SMILESCC1(C)c2ccccc2N(C(=O)c2ccc([N+](=O)[O-])cc2)C1c1ccc2ccccc2c1
InChIInChI=1S/C27H22N2O3/c1-27(2)23-9-5-6-10-24(23)28(26(30)19-13-15-22(16-14-19)29(31)32)25(27)21-12-11-18-7-3-4-8-20(18)17-21/h3-17,25H,1-2H3
InChIKeyANYKOAXLTAMDDL-UHFFFAOYSA-N
MW422.48 g/mol
LogP6.43
Rot. Bonds3

About (3,3-dimethyl-2-naphthalen-2-yl-2H-indol-1-yl)-(4-nitrophenyl)methanone

(3,3-dimethyl-2-naphthalen-2-yl-2H-indol-1-yl)-(4-nitrophenyl)methanone (PubChem CID 101263910) has the molecular formula C27H22N2O3 and a molecular weight of 422.48 g/mol. Its IUPAC name is (3,3-dimethyl-2-naphthalen-2-yl-2H-indol-1-yl)-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name(3,3-dimethyl-2-naphthalen-2-yl-2H-indol-1-yl)-(4-nitrophenyl)methanone
PubChem CID101263910
Molecular FormulaC27H22N2O3
Molecular Weight422.48 g/mol
Exact Mass422.16
IUPAC Name(3,3-dimethyl-2-naphthalen-2-yl-2H-indol-1-yl)-(4-nitrophenyl)methanone
SMILESCC1(C)c2ccccc2N(C(=O)c2ccc([N+](=O)[O-])cc2)C1c1ccc2ccccc2c1
InChIInChI=1S/C27H22N2O3/c1-27(2)23-9-5-6-10-24(23)28(26(30)19-13-15-22(16-14-19)29(31)32)25(27)21-12-11-18-7-3-4-8-20(18)17-21/h3-17,25H,1-2H3
InChIKeyANYKOAXLTAMDDL-UHFFFAOYSA-N
XLogP6.43
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

(2,3-dimethyl-2,3-dihydroindol-1-yl)-(4-nitrophenyl)methanone
CID 10541961
[4-(dimethylamino)phenyl]-[(2S)-2-(2-hydroxynaphthalen-1-yl)-3,3-dimethyl-2H-indol-1-yl]methanone
CID 12060452
3-hydroxy-1-(naphthalen-2-ylmethyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
CID 17078032
2-naphthalen-2-yl-1-(4-nitrophenyl)aziridine
CID 24756097
3,3-dimethyl-1-(4-nitrophenyl)sulfonyl-2-[3-(trifluoromethyl)phenyl]-2H-indole
CID 69453522
[4-(dimethylamino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone
CID 150693792
(E)-2-methyl-1-naphthalen-2-yl-3-(4-nitrophenyl)prop-2-en-1-one
CID 46867974
1,2,2-trimethyl-3-(4-nitrophenyl)aziridine
CID 162398179
(3S)-3-hydroxy-1-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
CID 6927066
5-benzoyl-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2857137
N-(1-naphthalen-2-ylethylideneamino)-2-(4-nitrophenyl)acetamide
CID 5201296
2-(naphthalen-2-ylamino)-1-(4-nitrophenyl)ethanone
CID 21230995

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-naphthalen-2-yl-2H-indol-1-yl)-(4-nitrophenyl)methanone?
The IUPAC name of (3,3-dimethyl-2-naphthalen-2-yl-2H-indol-1-yl)-(4-nitrophenyl)methanone (CID 101263910) is (3,3-dimethyl-2-naphthalen-2-yl-2H-indol-1-yl)-(4-nitrophenyl)methanone.
What is the SMILES notation for (3,3-dimethyl-2-naphthalen-2-yl-2H-indol-1-yl)-(4-nitrophenyl)methanone?
The canonical SMILES for (3,3-dimethyl-2-naphthalen-2-yl-2H-indol-1-yl)-(4-nitrophenyl)methanone is CC1(C)c2ccccc2N(C(=O)c2ccc([N+](=O)[O-])cc2)C1c1ccc2ccccc2c1.
What is the InChIKey of (3,3-dimethyl-2-naphthalen-2-yl-2H-indol-1-yl)-(4-nitrophenyl)methanone?
The InChIKey is ANYKOAXLTAMDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O3/c1-27(2)23-9-5-6-10-24(23)28(26(30)19-13-15-22(16-14-19)29(31)32)25(27)21-12-11-18-7-3-4-8-20(18)17-21/h3-17,25H,1-2H3.
What are the key properties of (3,3-dimethyl-2-naphthalen-2-yl-2H-indol-1-yl)-(4-nitrophenyl)methanone?
(3,3-dimethyl-2-naphthalen-2-yl-2H-indol-1-yl)-(4-nitrophenyl)methanone has a molecular weight of 422.48 g/mol, XLogP of 6.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-naphthalen-2-yl-2H-indol-1-yl)-(4-nitrophenyl)methanone is sourced from PubChem (CID 101263910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).