3-(6-bromo-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-yl)-1H-indole

C23H17BrN2O3 — CID 101490936

IUPAC3-(6-bromo-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-yl)-1H-indole
SMILESO=[N+]([O-])C1C(c2ccccc2)Oc2ccc(Br)cc2C1c1c[nH]c2ccccc12
InChIInChI=1S/C23H17BrN2O3/c24-15-10-11-20-17(12-15)21(18-13-25-19-9-5-4-8-16(18)19)22(26(27)28)23(29-20)14-6-2-1-3-7-14/h1-13,21-23,25H
InChIKeyONUUDHRVEPNWFN-UHFFFAOYSA-N
MW449.30 g/mol
LogP5.84
Rot. Bonds3

About 3-(6-bromo-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-yl)-1H-indole

3-(6-bromo-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-yl)-1H-indole (PubChem CID 101490936) has the molecular formula C23H17BrN2O3 and a molecular weight of 449.30 g/mol. Its IUPAC name is 3-(6-bromo-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-yl)-1H-indole.

Molecular Properties

Compound Name3-(6-bromo-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-yl)-1H-indole
PubChem CID101490936
Molecular FormulaC23H17BrN2O3
Molecular Weight449.30 g/mol
Exact Mass448.04
IUPAC Name3-(6-bromo-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-yl)-1H-indole
SMILESO=[N+]([O-])C1C(c2ccccc2)Oc2ccc(Br)cc2C1c1c[nH]c2ccccc12
InChIInChI=1S/C23H17BrN2O3/c24-15-10-11-20-17(12-15)21(18-13-25-19-9-5-4-8-16(18)19)22(26(27)28)23(29-20)14-6-2-1-3-7-14/h1-13,21-23,25H
InChIKeyONUUDHRVEPNWFN-UHFFFAOYSA-N
XLogP5.84
TPSA68.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.30
LogP ≤ 55.84
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

3-[1-(2-methoxyphenyl)-2-nitroethyl]-1H-indole
CID 4885617
3-[(2-bromo-6H-chromeno[2,3-b]indol-11-ylidene)amino]propan-1-amine
CID 136238977
4-[(2-bromo-6H-chromeno[2,3-b]indol-11-ylidene)amino]butan-1-amine
CID 136238978
4-[(2-bromo-6H-chromeno[2,3-b]indol-11-ylidene)amino]-N,N-diethylpentan-1-amine
CID 136238990
3-[(2S)-2-amino-3-{[5-(4-nitrophenyl)pyridin-3-yl]oxy}propyl]-1H-indole
CID 23646957
2-[3-(5-bromo-1H-indol-3-yl)propyl]-5-(111C)methoxy-3,4-dihydro-1H-isoquinoline
CID 44586282
6-bromo-1-[2-(1H-indol-5-yloxy)ethyl]-4,4-dimethyl-2,3-dihydroquinoline
CID 137636846
1h-Indole,3-[2-[4-(4-bromophenoxy)-1-piperidinyl]ethyl]-
CID 54181181
3-[(2-bromo-6H-chromeno[2,3-b]indol-11-ylidene)amino]propan-1-ol
CID 136238989
(3aS,4S,9bS)-4-(5-bromo-1H-indol-3-yl)-6-methoxy-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 44275453
5-bromo-3-[(5-bromo-1H-indol-3-yl)-(2-methoxyphenyl)methyl]-1H-indole
CID 90671324
7-bromo-9-(1H-indol-3-yl)-2,3,4,9-tetrahydroxanthen-1-one
CID 118723042

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-yl)-1H-indole?
The IUPAC name of 3-(6-bromo-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-yl)-1H-indole (CID 101490936) is 3-(6-bromo-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-yl)-1H-indole.
What is the SMILES notation for 3-(6-bromo-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-yl)-1H-indole?
The canonical SMILES for 3-(6-bromo-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-yl)-1H-indole is O=[N+]([O-])C1C(c2ccccc2)Oc2ccc(Br)cc2C1c1c[nH]c2ccccc12.
What is the InChIKey of 3-(6-bromo-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-yl)-1H-indole?
The InChIKey is ONUUDHRVEPNWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN2O3/c24-15-10-11-20-17(12-15)21(18-13-25-19-9-5-4-8-16(18)19)22(26(27)28)23(29-20)14-6-2-1-3-7-14/h1-13,21-23,25H.
What are the key properties of 3-(6-bromo-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-yl)-1H-indole?
3-(6-bromo-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-yl)-1H-indole has a molecular weight of 449.30 g/mol, XLogP of 5.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-yl)-1H-indole is sourced from PubChem (CID 101490936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).