3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-3-(4-nitrophenyl)-1-pyrrolidin-1-ylpropan-1-one

C29H29N3O4 — CID 83285062

IUPAC3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-3-(4-nitrophenyl)-1-pyrrolidin-1-ylpropan-1-one
SMILESCOc1ccc(Cn2cc(C(CC(=O)N3CCCC3)c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1
InChIInChI=1S/C29H29N3O4/c1-36-24-14-8-21(9-15-24)19-31-20-27(25-6-2-3-7-28(25)31)26(18-29(33)30-16-4-5-17-30)22-10-12-23(13-11-22)32(34)35/h2-3,6-15,20,26H,4-5,16-19H2,1H3
InChIKeyVLLXFXNNXPJORC-UHFFFAOYSA-N
MW483.57 g/mol
LogP5.75
Rot. Bonds8

About 3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-3-(4-nitrophenyl)-1-pyrrolidin-1-ylpropan-1-one

3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-3-(4-nitrophenyl)-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 83285062) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is 3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-3-(4-nitrophenyl)-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-3-(4-nitrophenyl)-1-pyrrolidin-1-ylpropan-1-one
PubChem CID83285062
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC Name3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-3-(4-nitrophenyl)-1-pyrrolidin-1-ylpropan-1-one
SMILESCOc1ccc(Cn2cc(C(CC(=O)N3CCCC3)c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1
InChIInChI=1S/C29H29N3O4/c1-36-24-14-8-21(9-15-24)19-31-20-27(25-6-2-3-7-28(25)31)26(18-29(33)30-16-4-5-17-30)22-10-12-23(13-11-22)32(34)35/h2-3,6-15,20,26H,4-5,16-19H2,1H3
InChIKeyVLLXFXNNXPJORC-UHFFFAOYSA-N
XLogP5.75
TPSA77.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 55.75
H-Bond Donors ≤ 50
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

(3R)-3-(1-benzylindol-3-yl)-3-(4-fluorophenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 93110563
3-(1-benzyl-5-nitroindol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 42801412
(3R)-3-(1-benzylindol-3-yl)-3-(4-methoxy-3-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 98443665
3-(1-benzylindol-3-yl)-3-(4-methoxy-3-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 83285405
(3S)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-1-morpholin-4-yl-3-(3-phenoxyphenyl)propan-1-one
CID 98443953
(3R)-3-(1-benzyl-5-nitroindol-3-yl)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 98425724
(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 93299379
(3R)-3-(1-benzylindol-3-yl)-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 93052046
3-(3-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-piperidin-1-ylpropan-1-one
CID 3980086
(3S)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propan-1-one
CID 98443780
3-(3,5-dimethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanoic acid
CID 42778189
(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 93064403

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-3-(4-nitrophenyl)-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-3-(4-nitrophenyl)-1-pyrrolidin-1-ylpropan-1-one (CID 83285062) is 3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-3-(4-nitrophenyl)-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-3-(4-nitrophenyl)-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-3-(4-nitrophenyl)-1-pyrrolidin-1-ylpropan-1-one is COc1ccc(Cn2cc(C(CC(=O)N3CCCC3)c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1.
What is the InChIKey of 3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-3-(4-nitrophenyl)-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is VLLXFXNNXPJORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-36-24-14-8-21(9-15-24)19-31-20-27(25-6-2-3-7-28(25)31)26(18-29(33)30-16-4-5-17-30)22-10-12-23(13-11-22)32(34)35/h2-3,6-15,20,26H,4-5,16-19H2,1H3.
What are the key properties of 3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-3-(4-nitrophenyl)-1-pyrrolidin-1-ylpropan-1-one?
3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-3-(4-nitrophenyl)-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 483.57 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-3-(4-nitrophenyl)-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 83285062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).