[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate

C20H18ClN3O5 — CID 3485134

IUPAC[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
SMILESO=C(COC(=O)CCCc1c[nH]c2ccccc12)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C20H18ClN3O5/c21-16-9-8-14(24(27)28)10-18(16)23-19(25)12-29-20(26)7-3-4-13-11-22-17-6-2-1-5-15(13)17/h1-2,5-6,8-11,22H,3-4,7,12H2,(H,23,25)
InChIKeyHTZZJZCKNXKHLL-UHFFFAOYSA-N
MW415.83 g/mol
LogP4.23
Rot. Bonds8

About [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate

[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate (PubChem CID 3485134) has the molecular formula C20H18ClN3O5 and a molecular weight of 415.83 g/mol. Its IUPAC name is [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate.

Molecular Properties

Compound Name[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
PubChem CID3485134
Molecular FormulaC20H18ClN3O5
Molecular Weight415.83 g/mol
Exact Mass415.09
IUPAC Name[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
SMILESO=C(COC(=O)CCCc1c[nH]c2ccccc12)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C20H18ClN3O5/c21-16-9-8-14(24(27)28)10-18(16)23-19(25)12-29-20(26)7-3-4-13-11-22-17-6-2-1-5-15(13)17/h1-2,5-6,8-11,22H,3-4,7,12H2,(H,23,25)
InChIKeyHTZZJZCKNXKHLL-UHFFFAOYSA-N
XLogP4.23
TPSA114.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.83
LogP ≤ 54.23
H-Bond Donors ≤ 52
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

[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 4844045
[2-(2,3-dichloroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 2434282
[2-(2,6-dichloroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 4175915
N-[(2-chloro-5-nitrophenyl)methylideneamino]-4-(1H-indol-3-yl)butanamide
CID 4517188
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 3466993
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 7541618
ethyl 2-[[2-[4-(1H-indol-3-yl)butanoyloxy]acetyl]amino]benzoate
CID 7662484
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2541117
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 7958497
[2-(4-bromoanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 2346960
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 9016765
[2-(4-nitrophenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 16645384

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate?
The IUPAC name of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate (CID 3485134) is [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate.
What is the SMILES notation for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate?
The canonical SMILES for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate is O=C(COC(=O)CCCc1c[nH]c2ccccc12)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate?
The InChIKey is HTZZJZCKNXKHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O5/c21-16-9-8-14(24(27)28)10-18(16)23-19(25)12-29-20(26)7-3-4-13-11-22-17-6-2-1-5-15(13)17/h1-2,5-6,8-11,22H,3-4,7,12H2,(H,23,25).
What are the key properties of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate?
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate has a molecular weight of 415.83 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate is sourced from PubChem (CID 3485134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).