5-chloro-N-[6-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1H-indole-2-carboxamide

C20H15ClF3N3O4 — CID 90923841

IUPAC5-chloro-N-[6-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1H-indole-2-carboxamide
SMILESO=C(Nc1cc(NC(=O)C(F)(F)F)c2c(c1)OCCCO2)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C20H15ClF3N3O4/c21-11-2-3-13-10(6-11)7-15(26-13)18(28)25-12-8-14(27-19(29)20(22,23)24)17-16(9-12)30-4-1-5-31-17/h2-3,6-9,26H,1,4-5H2,(H,25,28)(H,27,29)
InChIKeyVIHCKLSPTSSOHB-UHFFFAOYSA-N
MW453.80 g/mol
LogP4.74
Rot. Bonds3

About 5-chloro-N-[6-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1H-indole-2-carboxamide

5-chloro-N-[6-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1H-indole-2-carboxamide (PubChem CID 90923841) has the molecular formula C20H15ClF3N3O4 and a molecular weight of 453.80 g/mol. Its IUPAC name is 5-chloro-N-[6-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[6-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1H-indole-2-carboxamide
PubChem CID90923841
Molecular FormulaC20H15ClF3N3O4
Molecular Weight453.80 g/mol
Exact Mass453.07
IUPAC Name5-chloro-N-[6-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1H-indole-2-carboxamide
SMILESO=C(Nc1cc(NC(=O)C(F)(F)F)c2c(c1)OCCCO2)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C20H15ClF3N3O4/c21-11-2-3-13-10(6-11)7-15(26-13)18(28)25-12-8-14(27-19(29)20(22,23)24)17-16(9-12)30-4-1-5-31-17/h2-3,6-9,26H,1,4-5H2,(H,25,28)(H,27,29)
InChIKeyVIHCKLSPTSSOHB-UHFFFAOYSA-N
XLogP4.74
TPSA92.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.80
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[6-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-N-[6-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1H-indole-2-carboxamide (CID 90923841) is 5-chloro-N-[6-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[6-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[6-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1H-indole-2-carboxamide is O=C(Nc1cc(NC(=O)C(F)(F)F)c2c(c1)OCCCO2)c1cc2cc(Cl)ccc2[nH]1.
What is the InChIKey of 5-chloro-N-[6-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1H-indole-2-carboxamide?
The InChIKey is VIHCKLSPTSSOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N3O4/c21-11-2-3-13-10(6-11)7-15(26-13)18(28)25-12-8-14(27-19(29)20(22,23)24)17-16(9-12)30-4-1-5-31-17/h2-3,6-9,26H,1,4-5H2,(H,25,28)(H,27,29).
What are the key properties of 5-chloro-N-[6-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1H-indole-2-carboxamide?
5-chloro-N-[6-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1H-indole-2-carboxamide has a molecular weight of 453.80 g/mol, XLogP of 4.74, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[6-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 90923841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).