(2R)-1-(diethylamino)-3-(2-methyl-5-nitro-3-phenylindol-1-yl)propan-2-ol

C22H27N3O3 — CID 2056685

IUPAC(2R)-1-(diethylamino)-3-(2-methyl-5-nitro-3-phenylindol-1-yl)propan-2-ol
SMILESCCN(CC)C[C@@H](O)Cn1c(C)c(-c2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C22H27N3O3/c1-4-23(5-2)14-19(26)15-24-16(3)22(17-9-7-6-8-10-17)20-13-18(25(27)28)11-12-21(20)24/h6-13,19,26H,4-5,14-15H2,1-3H3/t19-/m1/s1
InChIKeyBOLSJMUPEQCJLH-LJQANCHMSA-N
MW381.48 g/mol
LogP4.23
Rot. Bonds8

About (2R)-1-(diethylamino)-3-(2-methyl-5-nitro-3-phenylindol-1-yl)propan-2-ol

(2R)-1-(diethylamino)-3-(2-methyl-5-nitro-3-phenylindol-1-yl)propan-2-ol (PubChem CID 2056685) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is (2R)-1-(diethylamino)-3-(2-methyl-5-nitro-3-phenylindol-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(diethylamino)-3-(2-methyl-5-nitro-3-phenylindol-1-yl)propan-2-ol
PubChem CID2056685
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name(2R)-1-(diethylamino)-3-(2-methyl-5-nitro-3-phenylindol-1-yl)propan-2-ol
SMILESCCN(CC)C[C@@H](O)Cn1c(C)c(-c2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C22H27N3O3/c1-4-23(5-2)14-19(26)15-24-16(3)22(17-9-7-6-8-10-17)20-13-18(25(27)28)11-12-21(20)24/h6-13,19,26H,4-5,14-15H2,1-3H3/t19-/m1/s1
InChIKeyBOLSJMUPEQCJLH-LJQANCHMSA-N
XLogP4.23
TPSA71.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.23
H-Bond Donors ≤ 51
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

(2S)-1-(diethylamino)-3-(2-methyl-5-nitro-3-phenylindol-1-yl)propan-2-ol
CID 2056683
diethyl-[(2S)-2-hydroxy-3-(2-methyl-5-nitro-3-phenylindol-1-yl)propyl]azanium
CID 2056684
(2S)-1-(diethylamino)-3-(2,3-dimethylindol-1-yl)propan-2-ol
CID 708303
1-ethyl-2-(methoxymethyl)-5-nitro-3-phenylindole
CID 787447
(1-methyl-5-nitro-3-phenylindol-2-yl)methanol
CID 752812
N-[(1-methyl-5-nitro-3-phenylindol-2-yl)methyl]ethanamine
CID 71148623
N,N-diethyl-2-(3-methyl-6-nitrocarbazol-9-yl)ethanamine
CID 58544932
(2R)-1-(3,6-dibromocarbazol-9-yl)-3-(diethylamino)propan-2-ol
CID 981296
acetic acid;2-[2-methyl-3-(3-nitrophenyl)indol-1-yl]acetic acid
CID 70182591
9-benzyl-3,6-dinitrocarbazole
CID 5059102
2-butyl-1-methyl-5-nitro-3-phenylindole
CID 158637734
2-(3,6-dinitrocarbazol-9-yl)-1-phenylethanone
CID 23932157

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(diethylamino)-3-(2-methyl-5-nitro-3-phenylindol-1-yl)propan-2-ol?
The IUPAC name of (2R)-1-(diethylamino)-3-(2-methyl-5-nitro-3-phenylindol-1-yl)propan-2-ol (CID 2056685) is (2R)-1-(diethylamino)-3-(2-methyl-5-nitro-3-phenylindol-1-yl)propan-2-ol.
What is the SMILES notation for (2R)-1-(diethylamino)-3-(2-methyl-5-nitro-3-phenylindol-1-yl)propan-2-ol?
The canonical SMILES for (2R)-1-(diethylamino)-3-(2-methyl-5-nitro-3-phenylindol-1-yl)propan-2-ol is CCN(CC)C[C@@H](O)Cn1c(C)c(-c2ccccc2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of (2R)-1-(diethylamino)-3-(2-methyl-5-nitro-3-phenylindol-1-yl)propan-2-ol?
The InChIKey is BOLSJMUPEQCJLH-LJQANCHMSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-4-23(5-2)14-19(26)15-24-16(3)22(17-9-7-6-8-10-17)20-13-18(25(27)28)11-12-21(20)24/h6-13,19,26H,4-5,14-15H2,1-3H3/t19-/m1/s1.
What are the key properties of (2R)-1-(diethylamino)-3-(2-methyl-5-nitro-3-phenylindol-1-yl)propan-2-ol?
(2R)-1-(diethylamino)-3-(2-methyl-5-nitro-3-phenylindol-1-yl)propan-2-ol has a molecular weight of 381.48 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(diethylamino)-3-(2-methyl-5-nitro-3-phenylindol-1-yl)propan-2-ol is sourced from PubChem (CID 2056685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).