N-tert-butyl-2-[2-(6-fluoro-1H-indol-3-yl)ethylcarbamoylamino]benzamide

C22H25FN4O2 — CID 86973089

IUPACN-tert-butyl-2-[2-(6-fluoro-1H-indol-3-yl)ethylcarbamoylamino]benzamide
SMILESCC(C)(C)NC(=O)c1ccccc1NC(=O)NCCc1c[nH]c2cc(F)ccc12
InChIInChI=1S/C22H25FN4O2/c1-22(2,3)27-20(28)17-6-4-5-7-18(17)26-21(29)24-11-10-14-13-25-19-12-15(23)8-9-16(14)19/h4-9,12-13,25H,10-11H2,1-3H3,(H,27,28)(H2,24,26,29)
InChIKeyMWXQIYQDUNFOGP-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.20
Rot. Bonds5

About N-tert-butyl-2-[2-(6-fluoro-1H-indol-3-yl)ethylcarbamoylamino]benzamide

N-tert-butyl-2-[2-(6-fluoro-1H-indol-3-yl)ethylcarbamoylamino]benzamide (PubChem CID 86973089) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is N-tert-butyl-2-[2-(6-fluoro-1H-indol-3-yl)ethylcarbamoylamino]benzamide.

Molecular Properties

Compound NameN-tert-butyl-2-[2-(6-fluoro-1H-indol-3-yl)ethylcarbamoylamino]benzamide
PubChem CID86973089
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC NameN-tert-butyl-2-[2-(6-fluoro-1H-indol-3-yl)ethylcarbamoylamino]benzamide
SMILESCC(C)(C)NC(=O)c1ccccc1NC(=O)NCCc1c[nH]c2cc(F)ccc12
InChIInChI=1S/C22H25FN4O2/c1-22(2,3)27-20(28)17-6-4-5-7-18(17)26-21(29)24-11-10-14-13-25-19-12-15(23)8-9-16(14)19/h4-9,12-13,25H,10-11H2,1-3H3,(H,27,28)(H2,24,26,29)
InChIKeyMWXQIYQDUNFOGP-UHFFFAOYSA-N
XLogP4.20
TPSA86.02 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(prop-2-enoylamino)benzamide
CID 167846587
N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylpropanamide
CID 49408649
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]urea
CID 86880994
(2R)-2-amino-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]propanamide
CID 119280010
1-[2-(1H-indol-3-yl)ethyl]-3-(2-methylphenyl)urea
CID 2238398
2,6-difluoro-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]benzamide
CID 49408660
(2S)-2-amino-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-4-methylpentanamide
CID 119706151
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-hydroxybenzamide
CID 155516405
N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-phenylpropanamide
CID 49409514
(2S)-2-amino-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]butanamide;hydrochloride
CID 119280013
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-(pyridin-3-ylcarbamoylamino)benzamide
CID 154724354
1-(3,5-difluorophenyl)-3-[2-(1H-indol-3-yl)ethyl]urea
CID 20757249

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[2-(6-fluoro-1H-indol-3-yl)ethylcarbamoylamino]benzamide?
The IUPAC name of N-tert-butyl-2-[2-(6-fluoro-1H-indol-3-yl)ethylcarbamoylamino]benzamide (CID 86973089) is N-tert-butyl-2-[2-(6-fluoro-1H-indol-3-yl)ethylcarbamoylamino]benzamide.
What is the SMILES notation for N-tert-butyl-2-[2-(6-fluoro-1H-indol-3-yl)ethylcarbamoylamino]benzamide?
The canonical SMILES for N-tert-butyl-2-[2-(6-fluoro-1H-indol-3-yl)ethylcarbamoylamino]benzamide is CC(C)(C)NC(=O)c1ccccc1NC(=O)NCCc1c[nH]c2cc(F)ccc12.
What is the InChIKey of N-tert-butyl-2-[2-(6-fluoro-1H-indol-3-yl)ethylcarbamoylamino]benzamide?
The InChIKey is MWXQIYQDUNFOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-22(2,3)27-20(28)17-6-4-5-7-18(17)26-21(29)24-11-10-14-13-25-19-12-15(23)8-9-16(14)19/h4-9,12-13,25H,10-11H2,1-3H3,(H,27,28)(H2,24,26,29).
What are the key properties of N-tert-butyl-2-[2-(6-fluoro-1H-indol-3-yl)ethylcarbamoylamino]benzamide?
N-tert-butyl-2-[2-(6-fluoro-1H-indol-3-yl)ethylcarbamoylamino]benzamide has a molecular weight of 396.47 g/mol, XLogP of 4.20, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[2-(6-fluoro-1H-indol-3-yl)ethylcarbamoylamino]benzamide is sourced from PubChem (CID 86973089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).