trans-(1R,2R)-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-nitrocyclopropane-1-carboxamide

C20H18ClN3O3 — CID 98681469

IUPACtrans-(1R,2R)-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-nitrocyclopropane-1-carboxamide
SMILESO=C(NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12)[C@@H]1C[C@H]1[N+](=O)[O-]
InChIInChI=1S/C20H18ClN3O3/c21-17-7-3-1-5-12(17)15(11-23-20(25)14-9-19(14)24(26)27)16-10-22-18-8-4-2-6-13(16)18/h1-8,10,14-15,19,22H,9,11H2,(H,23,25)/t14-,15-,19-/m1/s1
InChIKeyICBSIEOIQLMMSU-SPYBWZPUSA-N
MW383.84 g/mol
LogP3.73
Rot. Bonds6

About trans-(1R,2R)-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-nitrocyclopropane-1-carboxamide

trans-(1R,2R)-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-nitrocyclopropane-1-carboxamide (PubChem CID 98681469) has the molecular formula C20H18ClN3O3 and a molecular weight of 383.84 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-nitrocyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-nitrocyclopropane-1-carboxamide
PubChem CID98681469
Molecular FormulaC20H18ClN3O3
Molecular Weight383.84 g/mol
Exact Mass383.10
IUPAC Nametrans-(1R,2R)-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-nitrocyclopropane-1-carboxamide
SMILESO=C(NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12)[C@@H]1C[C@H]1[N+](=O)[O-]
InChIInChI=1S/C20H18ClN3O3/c21-17-7-3-1-5-12(17)15(11-23-20(25)14-9-19(14)24(26)27)16-10-22-18-8-4-2-6-13(16)18/h1-8,10,14-15,19,22H,9,11H2,(H,23,25)/t14-,15-,19-/m1/s1
InChIKeyICBSIEOIQLMMSU-SPYBWZPUSA-N
XLogP3.73
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 53.73
H-Bond Donors ≤ 52
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'}

Analyze trans-(1R,2R)-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-nitrocyclopropane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 9088810
(3R)-N-[(2R)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 9088811
N-[(2R)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-1-(cyclopropanecarbonyl)piperidine-4-carboxamide
CID 39972306
N-[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-methylsulfanylacetamide
CID 51155316
(3R)-N-[(2R)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 96998716
3-acetyl-N-[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-1,3-thiazolidine-4-carboxamide
CID 47080821
N-[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]naphthalene-1-carboxamide
CID 154810722
(3S)-1-acetyl-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]piperidine-3-carboxamide
CID 9425344
N-[(2R)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-[(1R)-cyclopent-2-en-1-yl]acetamide
CID 9425337
(2S)-2-amino-N-[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-4-hydroxybutanamide
CID 166324533
N-[2-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 55351916
N-[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-(3-hydroxy-1-adamantyl)acetamide
CID 24629047

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-nitrocyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-nitrocyclopropane-1-carboxamide (CID 98681469) is trans-(1R,2R)-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-nitrocyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-nitrocyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-nitrocyclopropane-1-carboxamide is O=C(NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12)[C@@H]1C[C@H]1[N+](=O)[O-].
What is the InChIKey of trans-(1R,2R)-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-nitrocyclopropane-1-carboxamide?
The InChIKey is ICBSIEOIQLMMSU-SPYBWZPUSA-N. The full InChI is InChI=1S/C20H18ClN3O3/c21-17-7-3-1-5-12(17)15(11-23-20(25)14-9-19(14)24(26)27)16-10-22-18-8-4-2-6-13(16)18/h1-8,10,14-15,19,22H,9,11H2,(H,23,25)/t14-,15-,19-/m1/s1.
What are the key properties of trans-(1R,2R)-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-nitrocyclopropane-1-carboxamide?
trans-(1R,2R)-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-nitrocyclopropane-1-carboxamide has a molecular weight of 383.84 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-nitrocyclopropane-1-carboxamide is sourced from PubChem (CID 98681469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).