[3-[2-[(2-anilinobenzoyl)amino]ethyl]-1H-indol-5-yl] N-butylcarbamate

C28H30N4O3 — CID 175502824

IUPAC[3-[2-[(2-anilinobenzoyl)amino]ethyl]-1H-indol-5-yl] N-butylcarbamate
SMILESCCCCNC(=O)Oc1ccc2[nH]cc(CCNC(=O)c3ccccc3Nc3ccccc3)c2c1
InChIInChI=1S/C28H30N4O3/c1-2-3-16-30-28(34)35-22-13-14-25-24(18-22)20(19-31-25)15-17-29-27(33)23-11-7-8-12-26(23)32-21-9-5-4-6-10-21/h4-14,18-19,31-32H,2-3,15-17H2,1H3,(H,29,33)(H,30,34)
InChIKeyHIIKXHWKAZXAHF-UHFFFAOYSA-N
MW470.57 g/mol
LogP5.77
Rot. Bonds10

About [3-[2-[(2-anilinobenzoyl)amino]ethyl]-1H-indol-5-yl] N-butylcarbamate

[3-[2-[(2-anilinobenzoyl)amino]ethyl]-1H-indol-5-yl] N-butylcarbamate (PubChem CID 175502824) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is [3-[2-[(2-anilinobenzoyl)amino]ethyl]-1H-indol-5-yl] N-butylcarbamate.

Molecular Properties

Compound Name[3-[2-[(2-anilinobenzoyl)amino]ethyl]-1H-indol-5-yl] N-butylcarbamate
PubChem CID175502824
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Name[3-[2-[(2-anilinobenzoyl)amino]ethyl]-1H-indol-5-yl] N-butylcarbamate
SMILESCCCCNC(=O)Oc1ccc2[nH]cc(CCNC(=O)c3ccccc3Nc3ccccc3)c2c1
InChIInChI=1S/C28H30N4O3/c1-2-3-16-30-28(34)35-22-13-14-25-24(18-22)20(19-31-25)15-17-29-27(33)23-11-7-8-12-26(23)32-21-9-5-4-6-10-21/h4-14,18-19,31-32H,2-3,15-17H2,1H3,(H,29,33)(H,30,34)
InChIKeyHIIKXHWKAZXAHF-UHFFFAOYSA-N
XLogP5.77
TPSA95.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 55.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[3-[2-[(2-anilinobenzoyl)amino]ethyl]-1H-indol-5-yl] azetidine-1-carboxylate
CID 172737766
2-anilino-N-[2-(5-ethyl-1H-indol-3-yl)ethyl]benzamide
CID 175502809
2-(4-butylanilino)-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 164621073
(4-phenylphenyl) N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate
CID 177382635
phenyl N-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamate
CID 69217510
N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-2-[3-(trifluoromethyl)anilino]benzamide
CID 118723541
2-(2-fluoroanilino)-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 162373909
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-nitrobenzamide
CID 17271715
N-ethylaniline;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 130246864
(4-methoxyphenyl) N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]carbamate
CID 24749698
5-methyl-N-[2-(5-phenylmethoxy-1H-indol-3-yl)ethyl]-2-propan-2-ylbenzamide
CID 70697319
[2-[2-(5-hydroxy-1H-indol-3-yl)ethylcarbamoyl]phenyl] acetate
CID 118723540

Frequently Asked Questions

What is the IUPAC name of [3-[2-[(2-anilinobenzoyl)amino]ethyl]-1H-indol-5-yl] N-butylcarbamate?
The IUPAC name of [3-[2-[(2-anilinobenzoyl)amino]ethyl]-1H-indol-5-yl] N-butylcarbamate (CID 175502824) is [3-[2-[(2-anilinobenzoyl)amino]ethyl]-1H-indol-5-yl] N-butylcarbamate.
What is the SMILES notation for [3-[2-[(2-anilinobenzoyl)amino]ethyl]-1H-indol-5-yl] N-butylcarbamate?
The canonical SMILES for [3-[2-[(2-anilinobenzoyl)amino]ethyl]-1H-indol-5-yl] N-butylcarbamate is CCCCNC(=O)Oc1ccc2[nH]cc(CCNC(=O)c3ccccc3Nc3ccccc3)c2c1.
What is the InChIKey of [3-[2-[(2-anilinobenzoyl)amino]ethyl]-1H-indol-5-yl] N-butylcarbamate?
The InChIKey is HIIKXHWKAZXAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-2-3-16-30-28(34)35-22-13-14-25-24(18-22)20(19-31-25)15-17-29-27(33)23-11-7-8-12-26(23)32-21-9-5-4-6-10-21/h4-14,18-19,31-32H,2-3,15-17H2,1H3,(H,29,33)(H,30,34).
What are the key properties of [3-[2-[(2-anilinobenzoyl)amino]ethyl]-1H-indol-5-yl] N-butylcarbamate?
[3-[2-[(2-anilinobenzoyl)amino]ethyl]-1H-indol-5-yl] N-butylcarbamate has a molecular weight of 470.57 g/mol, XLogP of 5.77, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[(2-anilinobenzoyl)amino]ethyl]-1H-indol-5-yl] N-butylcarbamate is sourced from PubChem (CID 175502824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).