ethyl 3-[(R)-(4-nitrophenyl)-(propan-2-ylamino)methyl]-1H-indole-2-carboxylate

C21H23N3O4 — CID 34177131

IUPACethyl 3-[(R)-(4-nitrophenyl)-(propan-2-ylamino)methyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccccc2c1[C@H](NC(C)C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H23N3O4/c1-4-28-21(25)20-18(16-7-5-6-8-17(16)23-20)19(22-13(2)3)14-9-11-15(12-10-14)24(26)27/h5-13,19,22-23H,4H2,1-3H3/t19-/m1/s1
InChIKeyRMEBDHGGHNDKGO-LJQANCHMSA-N
MW381.43 g/mol
LogP4.34
Rot. Bonds7

About ethyl 3-[(R)-(4-nitrophenyl)-(propan-2-ylamino)methyl]-1H-indole-2-carboxylate

ethyl 3-[(R)-(4-nitrophenyl)-(propan-2-ylamino)methyl]-1H-indole-2-carboxylate (PubChem CID 34177131) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is ethyl 3-[(R)-(4-nitrophenyl)-(propan-2-ylamino)methyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(R)-(4-nitrophenyl)-(propan-2-ylamino)methyl]-1H-indole-2-carboxylate
PubChem CID34177131
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Nameethyl 3-[(R)-(4-nitrophenyl)-(propan-2-ylamino)methyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccccc2c1[C@H](NC(C)C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H23N3O4/c1-4-28-21(25)20-18(16-7-5-6-8-17(16)23-20)19(22-13(2)3)14-9-11-15(12-10-14)24(26)27/h5-13,19,22-23H,4H2,1-3H3/t19-/m1/s1
InChIKeyRMEBDHGGHNDKGO-LJQANCHMSA-N
XLogP4.34
TPSA97.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-benzhydryl-5-nitro-1H-indole-2-carboxylate
CID 10501153
ethyl 3-[(4-nitrobenzoyl)amino]-1H-indole-2-carboxylate
CID 4179988
diethyl 2-(2-nitro-1H-indol-3-yl)propanedioate
CID 10969240
ethyl 3-(1,2-dihydroxyethyl)-1H-indole-2-carboxylate
CID 100944788
ethyl 3-benzamido-5-nitro-1H-indole-2-carboxylate
CID 11783152
ethyl 3-propan-2-yloxy-1H-indole-2-carboxylate
CID 67372347
ethyl 3-[(3-ethoxycarbonyl-2-hydroxyazulen-1-yl)-(4-nitrophenyl)methyl]-2-hydroxyazulene-1-carboxylate
CID 141350352
[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(2-methyl-1H-indol-3-yl)-(4-nitrophenyl)methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 102041634
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
ethyl 2-(2-methyl-1H-indol-3-yl)-3-nitropentanoate
CID 11500460
ethyl 3-[hydroxy-(1-methylpyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxylate
CID 5056565
ethyl 3-(4-methoxyphenoxy)-1H-indole-2-carboxylate
CID 86224566

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(R)-(4-nitrophenyl)-(propan-2-ylamino)methyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-[(R)-(4-nitrophenyl)-(propan-2-ylamino)methyl]-1H-indole-2-carboxylate (CID 34177131) is ethyl 3-[(R)-(4-nitrophenyl)-(propan-2-ylamino)methyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[(R)-(4-nitrophenyl)-(propan-2-ylamino)methyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-[(R)-(4-nitrophenyl)-(propan-2-ylamino)methyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccccc2c1[C@H](NC(C)C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 3-[(R)-(4-nitrophenyl)-(propan-2-ylamino)methyl]-1H-indole-2-carboxylate?
The InChIKey is RMEBDHGGHNDKGO-LJQANCHMSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-4-28-21(25)20-18(16-7-5-6-8-17(16)23-20)19(22-13(2)3)14-9-11-15(12-10-14)24(26)27/h5-13,19,22-23H,4H2,1-3H3/t19-/m1/s1.
What are the key properties of ethyl 3-[(R)-(4-nitrophenyl)-(propan-2-ylamino)methyl]-1H-indole-2-carboxylate?
ethyl 3-[(R)-(4-nitrophenyl)-(propan-2-ylamino)methyl]-1H-indole-2-carboxylate has a molecular weight of 381.43 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(R)-(4-nitrophenyl)-(propan-2-ylamino)methyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 34177131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).