5-methoxy-3-[(1R)-2-nitro-1-phenylethyl]-1H-indole

C17H16N2O3 — CID 93117865

IUPAC5-methoxy-3-[(1R)-2-nitro-1-phenylethyl]-1H-indole
SMILESCOc1ccc2[nH]cc([C@H](C[N+](=O)[O-])c3ccccc3)c2c1
InChIInChI=1S/C17H16N2O3/c1-22-13-7-8-17-14(9-13)15(10-18-17)16(11-19(20)21)12-5-3-2-4-6-12/h2-10,16,18H,11H2,1H3/t16-/m1/s1
InChIKeyRDHOPMDDIHENBS-MRXNPFEDSA-N
MW296.33 g/mol
LogP3.59
Rot. Bonds5

About 5-methoxy-3-[(1R)-2-nitro-1-phenylethyl]-1H-indole

5-methoxy-3-[(1R)-2-nitro-1-phenylethyl]-1H-indole (PubChem CID 93117865) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 5-methoxy-3-[(1R)-2-nitro-1-phenylethyl]-1H-indole.

Molecular Properties

Compound Name5-methoxy-3-[(1R)-2-nitro-1-phenylethyl]-1H-indole
PubChem CID93117865
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name5-methoxy-3-[(1R)-2-nitro-1-phenylethyl]-1H-indole
SMILESCOc1ccc2[nH]cc([C@H](C[N+](=O)[O-])c3ccccc3)c2c1
InChIInChI=1S/C17H16N2O3/c1-22-13-7-8-17-14(9-13)15(10-18-17)16(11-19(20)21)12-5-3-2-4-6-12/h2-10,16,18H,11H2,1H3/t16-/m1/s1
InChIKeyRDHOPMDDIHENBS-MRXNPFEDSA-N
XLogP3.59
TPSA68.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.59
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

5-methoxy-3-[(1S)-2-nitro-1-phenylethyl]-1H-indole
CID 93117864
5-methoxy-3-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole
CID 102154292
3-(5-methoxy-1H-indol-3-yl)-3-phenylpropan-1-ol
CID 177308406
3-(2-nitro-1-phenylethyl)-1H-indole
CID 2740778
3-[2-nitro-1-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole
CID 24764118
7-methoxy-1-[(1S)-2-nitro-1-phenylethyl]naphthalen-2-ol
CID 102319739
N-[(5-methoxy-1H-indol-3-yl)-phenylmethyl]-N-methylaniline
CID 57379324
N-[(R)-(5-methoxy-1H-indol-3-yl)-phenylmethyl]benzenesulfonamide
CID 141133880
ethyl (2S)-3-nitro-2-(5-phenylmethoxy-1H-indol-3-yl)propanoate
CID 155160271
5-methoxy-3-propan-2-yl-1H-indole;oxalic acid
CID 19389680
(2R)-2-[[1-(5-methoxy-1H-indol-3-yl)-2-phenylethyl]amino]-2-phenylacetic acid
CID 54203578
5-fluoro-3-[2-nitro-1-(2-nitrophenyl)ethyl]-1H-indole
CID 46901323

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-[(1R)-2-nitro-1-phenylethyl]-1H-indole?
The IUPAC name of 5-methoxy-3-[(1R)-2-nitro-1-phenylethyl]-1H-indole (CID 93117865) is 5-methoxy-3-[(1R)-2-nitro-1-phenylethyl]-1H-indole.
What is the SMILES notation for 5-methoxy-3-[(1R)-2-nitro-1-phenylethyl]-1H-indole?
The canonical SMILES for 5-methoxy-3-[(1R)-2-nitro-1-phenylethyl]-1H-indole is COc1ccc2[nH]cc([C@H](C[N+](=O)[O-])c3ccccc3)c2c1.
What is the InChIKey of 5-methoxy-3-[(1R)-2-nitro-1-phenylethyl]-1H-indole?
The InChIKey is RDHOPMDDIHENBS-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-22-13-7-8-17-14(9-13)15(10-18-17)16(11-19(20)21)12-5-3-2-4-6-12/h2-10,16,18H,11H2,1H3/t16-/m1/s1.
What are the key properties of 5-methoxy-3-[(1R)-2-nitro-1-phenylethyl]-1H-indole?
5-methoxy-3-[(1R)-2-nitro-1-phenylethyl]-1H-indole has a molecular weight of 296.33 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-[(1R)-2-nitro-1-phenylethyl]-1H-indole is sourced from PubChem (CID 93117865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).