2-chloro-N-[3-(1H-indol-3-yl)-1-oxo-1-(1H-1,2,4-triazol-5-ylamino)propan-2-yl]benzamide

C20H17ClN6O2 — CID 42954280

IUPAC2-chloro-N-[3-(1H-indol-3-yl)-1-oxo-1-(1H-1,2,4-triazol-5-ylamino)propan-2-yl]benzamide
SMILESO=C(NC(Cc1c[nH]c2ccccc12)C(=O)Nc1ncn[nH]1)c1ccccc1Cl
InChIInChI=1S/C20H17ClN6O2/c21-15-7-3-1-6-14(15)18(28)25-17(19(29)26-20-23-11-24-27-20)9-12-10-22-16-8-4-2-5-13(12)16/h1-8,10-11,17,22H,9H2,(H,25,28)(H2,23,24,26,27,29)
InChIKeyDVMLIBRFNPOLSO-UHFFFAOYSA-N
MW408.85 g/mol
LogP2.92
Rot. Bonds6

About 2-chloro-N-[3-(1H-indol-3-yl)-1-oxo-1-(1H-1,2,4-triazol-5-ylamino)propan-2-yl]benzamide

2-chloro-N-[3-(1H-indol-3-yl)-1-oxo-1-(1H-1,2,4-triazol-5-ylamino)propan-2-yl]benzamide (PubChem CID 42954280) has the molecular formula C20H17ClN6O2 and a molecular weight of 408.85 g/mol. Its IUPAC name is 2-chloro-N-[3-(1H-indol-3-yl)-1-oxo-1-(1H-1,2,4-triazol-5-ylamino)propan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-(1H-indol-3-yl)-1-oxo-1-(1H-1,2,4-triazol-5-ylamino)propan-2-yl]benzamide
PubChem CID42954280
Molecular FormulaC20H17ClN6O2
Molecular Weight408.85 g/mol
Exact Mass408.11
IUPAC Name2-chloro-N-[3-(1H-indol-3-yl)-1-oxo-1-(1H-1,2,4-triazol-5-ylamino)propan-2-yl]benzamide
SMILESO=C(NC(Cc1c[nH]c2ccccc12)C(=O)Nc1ncn[nH]1)c1ccccc1Cl
InChIInChI=1S/C20H17ClN6O2/c21-15-7-3-1-6-14(15)18(28)25-17(19(29)26-20-23-11-24-27-20)9-12-10-22-16-8-4-2-5-13(12)16/h1-8,10-11,17,22H,9H2,(H,25,28)(H2,23,24,26,27,29)
InChIKeyDVMLIBRFNPOLSO-UHFFFAOYSA-N
XLogP2.92
TPSA115.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(1H-indol-3-yl)-1-oxo-1-(1H-1,2,4-triazol-5-ylamino)propan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[3-(1H-indol-3-yl)-1-oxo-1-(1H-1,2,4-triazol-5-ylamino)propan-2-yl]benzamide (CID 42954280) is 2-chloro-N-[3-(1H-indol-3-yl)-1-oxo-1-(1H-1,2,4-triazol-5-ylamino)propan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-(1H-indol-3-yl)-1-oxo-1-(1H-1,2,4-triazol-5-ylamino)propan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[3-(1H-indol-3-yl)-1-oxo-1-(1H-1,2,4-triazol-5-ylamino)propan-2-yl]benzamide is O=C(NC(Cc1c[nH]c2ccccc12)C(=O)Nc1ncn[nH]1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[3-(1H-indol-3-yl)-1-oxo-1-(1H-1,2,4-triazol-5-ylamino)propan-2-yl]benzamide?
The InChIKey is DVMLIBRFNPOLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6O2/c21-15-7-3-1-6-14(15)18(28)25-17(19(29)26-20-23-11-24-27-20)9-12-10-22-16-8-4-2-5-13(12)16/h1-8,10-11,17,22H,9H2,(H,25,28)(H2,23,24,26,27,29).
What are the key properties of 2-chloro-N-[3-(1H-indol-3-yl)-1-oxo-1-(1H-1,2,4-triazol-5-ylamino)propan-2-yl]benzamide?
2-chloro-N-[3-(1H-indol-3-yl)-1-oxo-1-(1H-1,2,4-triazol-5-ylamino)propan-2-yl]benzamide has a molecular weight of 408.85 g/mol, XLogP of 2.92, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(1H-indol-3-yl)-1-oxo-1-(1H-1,2,4-triazol-5-ylamino)propan-2-yl]benzamide is sourced from PubChem (CID 42954280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).