3-[2-(4-methylphenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]-1H-indole

C24H20N2O3 — CID 101490931

IUPAC3-[2-(4-methylphenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]-1H-indole
SMILESCc1ccc(C2Oc3ccccc3C(c3c[nH]c4ccccc34)C2[N+](=O)[O-])cc1
InChIInChI=1S/C24H20N2O3/c1-15-10-12-16(13-11-15)24-23(26(27)28)22(18-7-3-5-9-21(18)29-24)19-14-25-20-8-4-2-6-17(19)20/h2-14,22-25H,1H3
InChIKeyFYMGQESPDDRDGS-UHFFFAOYSA-N
MW384.44 g/mol
LogP5.39
Rot. Bonds3

About 3-[2-(4-methylphenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]-1H-indole

3-[2-(4-methylphenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]-1H-indole (PubChem CID 101490931) has the molecular formula C24H20N2O3 and a molecular weight of 384.44 g/mol. Its IUPAC name is 3-[2-(4-methylphenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]-1H-indole.

Molecular Properties

Compound Name3-[2-(4-methylphenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]-1H-indole
PubChem CID101490931
Molecular FormulaC24H20N2O3
Molecular Weight384.44 g/mol
Exact Mass384.15
IUPAC Name3-[2-(4-methylphenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]-1H-indole
SMILESCc1ccc(C2Oc3ccccc3C(c3c[nH]c4ccccc34)C2[N+](=O)[O-])cc1
InChIInChI=1S/C24H20N2O3/c1-15-10-12-16(13-11-15)24-23(26(27)28)22(18-7-3-5-9-21(18)29-24)19-14-25-20-8-4-2-6-17(19)20/h2-14,22-25H,1H3
InChIKeyFYMGQESPDDRDGS-UHFFFAOYSA-N
XLogP5.39
TPSA68.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.44
LogP ≤ 55.39
H-Bond Donors ≤ 51
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

(2R,3S,4R)-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol
CID 1229687
(1R,2S,3S)-3-(1H-indol-3-yl)-1-(4-nitrophenyl)-2-phenyl-1,2,3,4-tetrahydrocyclopenta[b]indole
CID 177425594
3-(4H-chromen-4-yl)-1H-indole
CID 91355183
3-(2H-chromen-2-yl)-1H-indole
CID 132540240
(3S)-3-(1H-indol-3-yl)-3H-2-benzofuran-1-one
CID 36690022
11-methyl-12-(4-nitrophenyl)-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,10-pentaen-10-amine
CID 175063059
N-[(2S,3R,4R)-2-(3-bromophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]-2,4,6-trimethylbenzenesulfonamide
CID 139040189
3-[2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-1,3-dihydropyrazol-3-yl]-1H-indole
CID 54127089
1H-indol-3-yl 4-methylbenzenesulfonate
CID 15090504
[7-(1H-indol-3-yl)-6-nitro-1-oxido-7H-2,1,3-benzoxadiazol-1-ium-4-ylidene]-dioxidoazanium
CID 13110487
3-(1H-indol-3-yl)oxiran-2-ol
CID 123804780
3-(4-methylphenyl)-1H-quinolin-4-one
CID 15930283

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylphenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]-1H-indole?
The IUPAC name of 3-[2-(4-methylphenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]-1H-indole (CID 101490931) is 3-[2-(4-methylphenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]-1H-indole.
What is the SMILES notation for 3-[2-(4-methylphenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]-1H-indole?
The canonical SMILES for 3-[2-(4-methylphenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]-1H-indole is Cc1ccc(C2Oc3ccccc3C(c3c[nH]c4ccccc34)C2[N+](=O)[O-])cc1.
What is the InChIKey of 3-[2-(4-methylphenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]-1H-indole?
The InChIKey is FYMGQESPDDRDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O3/c1-15-10-12-16(13-11-15)24-23(26(27)28)22(18-7-3-5-9-21(18)29-24)19-14-25-20-8-4-2-6-17(19)20/h2-14,22-25H,1H3.
What are the key properties of 3-[2-(4-methylphenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]-1H-indole?
3-[2-(4-methylphenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]-1H-indole has a molecular weight of 384.44 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylphenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]-1H-indole is sourced from PubChem (CID 101490931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).