(2R,3R)-3-(1-methylindol-3-yl)-2-nitro-3-phenylpropanenitrile

C18H15N3O2 — CID 40553243

IUPAC(2R,3R)-3-(1-methylindol-3-yl)-2-nitro-3-phenylpropanenitrile
SMILESCn1cc([C@@H](c2ccccc2)[C@H](C#N)[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C18H15N3O2/c1-20-12-15(14-9-5-6-10-16(14)20)18(17(11-19)21(22)23)13-7-3-2-4-8-13/h2-10,12,17-18H,1H3/t17-,18+/m0/s1
InChIKeyQCHBCFPZAZKHAC-ZWKOTPCHSA-N
MW305.34 g/mol
LogP3.48
Rot. Bonds4

About (2R,3R)-3-(1-methylindol-3-yl)-2-nitro-3-phenylpropanenitrile

(2R,3R)-3-(1-methylindol-3-yl)-2-nitro-3-phenylpropanenitrile (PubChem CID 40553243) has the molecular formula C18H15N3O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is (2R,3R)-3-(1-methylindol-3-yl)-2-nitro-3-phenylpropanenitrile.

Molecular Properties

Compound Name(2R,3R)-3-(1-methylindol-3-yl)-2-nitro-3-phenylpropanenitrile
PubChem CID40553243
Molecular FormulaC18H15N3O2
Molecular Weight305.34 g/mol
Exact Mass305.12
IUPAC Name(2R,3R)-3-(1-methylindol-3-yl)-2-nitro-3-phenylpropanenitrile
SMILESCn1cc([C@@H](c2ccccc2)[C@H](C#N)[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C18H15N3O2/c1-20-12-15(14-9-5-6-10-16(14)20)18(17(11-19)21(22)23)13-7-3-2-4-8-13/h2-10,12,17-18H,1H3/t17-,18+/m0/s1
InChIKeyQCHBCFPZAZKHAC-ZWKOTPCHSA-N
XLogP3.48
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methylindol-3-yl)-2-nitro-3-phenylpropanenitrile
CID 4256294
1-methyl-3-[2-nitro-1-(4-nitrophenyl)ethyl]indole
CID 135011392
1-methyl-3-[2-nitro-1-[4-(trifluoromethyl)phenyl]ethyl]indole
CID 11974692
[2-(1-methylindol-3-yl)-2-phenylethyl]azanium acetate
CID 155823409
acetic acid;2-(1-methylindol-3-yl)-2-phenylethanamine
CID 75539416
1-methyl-3-propan-2-ylindole
CID 10942942
(3S)-N-methyl-3-(1-methylindol-3-yl)-3-phenylpropan-1-amine
CID 58088577
1-methyl-3-[1-(1-methylindol-3-yl)butyl]indole
CID 22019303
3-hydroxy-3-(1-methylindol-3-yl)propanoic acid
CID 130117642
N-(furan-2-ylmethyl)-3-(1-methylindol-3-yl)-3-(4-nitrophenyl)propanamide
CID 90488656
1-(1-methylindol-3-yl)-2-sulfanylethanol
CID 116830001
N-cyclopropyl-3-(1-methylindol-3-yl)-3-phenylpropanamide
CID 42774766

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-(1-methylindol-3-yl)-2-nitro-3-phenylpropanenitrile?
The IUPAC name of (2R,3R)-3-(1-methylindol-3-yl)-2-nitro-3-phenylpropanenitrile (CID 40553243) is (2R,3R)-3-(1-methylindol-3-yl)-2-nitro-3-phenylpropanenitrile.
What is the SMILES notation for (2R,3R)-3-(1-methylindol-3-yl)-2-nitro-3-phenylpropanenitrile?
The canonical SMILES for (2R,3R)-3-(1-methylindol-3-yl)-2-nitro-3-phenylpropanenitrile is Cn1cc([C@@H](c2ccccc2)[C@H](C#N)[N+](=O)[O-])c2ccccc21.
What is the InChIKey of (2R,3R)-3-(1-methylindol-3-yl)-2-nitro-3-phenylpropanenitrile?
The InChIKey is QCHBCFPZAZKHAC-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H15N3O2/c1-20-12-15(14-9-5-6-10-16(14)20)18(17(11-19)21(22)23)13-7-3-2-4-8-13/h2-10,12,17-18H,1H3/t17-,18+/m0/s1.
What are the key properties of (2R,3R)-3-(1-methylindol-3-yl)-2-nitro-3-phenylpropanenitrile?
(2R,3R)-3-(1-methylindol-3-yl)-2-nitro-3-phenylpropanenitrile has a molecular weight of 305.34 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-(1-methylindol-3-yl)-2-nitro-3-phenylpropanenitrile is sourced from PubChem (CID 40553243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).