bis[3-(5-nitro-1H-indol-2-yl)phenyl]methanone

C29H18N4O5 — CID 139625310

IUPACbis[3-(5-nitro-1H-indol-2-yl)phenyl]methanone
SMILESO=C(c1cccc(-c2cc3cc([N+](=O)[O-])ccc3[nH]2)c1)c1cccc(-c2cc3cc([N+](=O)[O-])ccc3[nH]2)c1
InChIInChI=1S/C29H18N4O5/c34-29(19-5-1-3-17(11-19)27-15-21-13-23(32(35)36)7-9-25(21)30-27)20-6-2-4-18(12-20)28-16-22-14-24(33(37)38)8-10-26(22)31-28/h1-16,30-31H
InChIKeyJVYIWJGRZMFWIY-UHFFFAOYSA-N
MW502.49 g/mol
LogP7.03
Rot. Bonds6

About bis[3-(5-nitro-1H-indol-2-yl)phenyl]methanone

bis[3-(5-nitro-1H-indol-2-yl)phenyl]methanone (PubChem CID 139625310) has the molecular formula C29H18N4O5 and a molecular weight of 502.49 g/mol. Its IUPAC name is bis[3-(5-nitro-1H-indol-2-yl)phenyl]methanone.

Molecular Properties

Compound Namebis[3-(5-nitro-1H-indol-2-yl)phenyl]methanone
PubChem CID139625310
Molecular FormulaC29H18N4O5
Molecular Weight502.49 g/mol
Exact Mass502.13
IUPAC Namebis[3-(5-nitro-1H-indol-2-yl)phenyl]methanone
SMILESO=C(c1cccc(-c2cc3cc([N+](=O)[O-])ccc3[nH]2)c1)c1cccc(-c2cc3cc([N+](=O)[O-])ccc3[nH]2)c1
InChIInChI=1S/C29H18N4O5/c34-29(19-5-1-3-17(11-19)27-15-21-13-23(32(35)36)7-9-25(21)30-27)20-6-2-4-18(12-20)28-16-22-14-24(33(37)38)8-10-26(22)31-28/h1-16,30-31H
InChIKeyJVYIWJGRZMFWIY-UHFFFAOYSA-N
XLogP7.03
TPSA134.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.49
LogP ≤ 57.03
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'}

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Related Compounds

5-nitro-2-[4-[(4-nitrophenyl)methyl]phenyl]-1H-indole
CID 15534182
3-(5-chloro-1H-indol-2-yl)benzoyl chloride
CID 20556621
5-methyl-2-(4-nitrophenyl)-1H-indole
CID 70116809
bis[2-(3-nitrophenyl)-4-pyridinyl]methanone
CID 141011336
2-(1-benzofuran-2-yl)-5-nitro-1H-indole
CID 131869216
2-(3-carbamimidoylphenyl)-1H-indole-5-carboximidamide
CID 3010563
N-[3-(2-amino-1H-imidazol-3-ium-5-yl)phenyl]-5-nitro-1H-indole-2-carboxamide chloride
CID 90675958
4-(3-nitrobenzoyl)benzoic acid
CID 803392
[6-(3-nitrobenzoyl)-2-pyridinyl]-(3-nitrophenyl)methanone
CID 86047194
methyl 3-(1H-indol-2-yl)benzoate
CID 44577790
(3-fluorophenyl)-(4-nitrophenyl)methanone
CID 24722816
(3,4-dinitrophenyl)-(3-nitrophenyl)methanone
CID 3092902

Frequently Asked Questions

What is the IUPAC name of bis[3-(5-nitro-1H-indol-2-yl)phenyl]methanone?
The IUPAC name of bis[3-(5-nitro-1H-indol-2-yl)phenyl]methanone (CID 139625310) is bis[3-(5-nitro-1H-indol-2-yl)phenyl]methanone.
What is the SMILES notation for bis[3-(5-nitro-1H-indol-2-yl)phenyl]methanone?
The canonical SMILES for bis[3-(5-nitro-1H-indol-2-yl)phenyl]methanone is O=C(c1cccc(-c2cc3cc([N+](=O)[O-])ccc3[nH]2)c1)c1cccc(-c2cc3cc([N+](=O)[O-])ccc3[nH]2)c1.
What is the InChIKey of bis[3-(5-nitro-1H-indol-2-yl)phenyl]methanone?
The InChIKey is JVYIWJGRZMFWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18N4O5/c34-29(19-5-1-3-17(11-19)27-15-21-13-23(32(35)36)7-9-25(21)30-27)20-6-2-4-18(12-20)28-16-22-14-24(33(37)38)8-10-26(22)31-28/h1-16,30-31H.
What are the key properties of bis[3-(5-nitro-1H-indol-2-yl)phenyl]methanone?
bis[3-(5-nitro-1H-indol-2-yl)phenyl]methanone has a molecular weight of 502.49 g/mol, XLogP of 7.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(5-nitro-1H-indol-2-yl)phenyl]methanone is sourced from PubChem (CID 139625310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).