5-chloro-4-fluoro-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)-1H-indole-2-carboxamide

C35H29ClF4N4O2 — CID 161461853

IUPAC5-chloro-4-fluoro-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)-1H-indole-2-carboxamide
SMILESC[C@@H](NC(=O)c1cc2c(F)c(Cl)ccc2[nH]1)c1ccccc1.C[C@@H](NC(=O)c1cc2cc(C(F)(F)F)ccc2[nH]1)c1ccccc1
InChIInChI=1S/C18H15F3N2O.C17H14ClFN2O/c1-11(12-5-3-2-4-6-12)22-17(24)16-10-13-9-14(18(19,20)21)7-8-15(13)23-16;1-10(11-5-3-2-4-6-11)20-17(22)15-9-12-14(21-15)8-7-13(18)16(12)19/h2-11,23H,1H3,(H,22,24);2-10,21H,1H3,(H,20,22)/t11-;10-/m11/s1
InChIKeyWBXMQUJPRMQTSP-OYVFXSTNSA-N
MW649.09 g/mol
LogP9.13
Rot. Bonds6

About 5-chloro-4-fluoro-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)-1H-indole-2-carboxamide

5-chloro-4-fluoro-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)-1H-indole-2-carboxamide (PubChem CID 161461853) has the molecular formula C35H29ClF4N4O2 and a molecular weight of 649.09 g/mol. Its IUPAC name is 5-chloro-4-fluoro-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-4-fluoro-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)-1H-indole-2-carboxamide
PubChem CID161461853
Molecular FormulaC35H29ClF4N4O2
Molecular Weight649.09 g/mol
Exact Mass648.19
IUPAC Name5-chloro-4-fluoro-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)-1H-indole-2-carboxamide
SMILESC[C@@H](NC(=O)c1cc2c(F)c(Cl)ccc2[nH]1)c1ccccc1.C[C@@H](NC(=O)c1cc2cc(C(F)(F)F)ccc2[nH]1)c1ccccc1
InChIInChI=1S/C18H15F3N2O.C17H14ClFN2O/c1-11(12-5-3-2-4-6-12)22-17(24)16-10-13-9-14(18(19,20)21)7-8-15(13)23-16;1-10(11-5-3-2-4-6-11)20-17(22)15-9-12-14(21-15)8-7-13(18)16(12)19/h2-11,23H,1H3,(H,22,24);2-10,21H,1H3,(H,20,22)/t11-;10-/m11/s1
InChIKeyWBXMQUJPRMQTSP-OYVFXSTNSA-N
XLogP9.13
TPSA89.78 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.09
LogP ≤ 59.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-fluoro-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-4-fluoro-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)-1H-indole-2-carboxamide (CID 161461853) is 5-chloro-4-fluoro-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-4-fluoro-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-4-fluoro-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)-1H-indole-2-carboxamide is C[C@@H](NC(=O)c1cc2c(F)c(Cl)ccc2[nH]1)c1ccccc1.C[C@@H](NC(=O)c1cc2cc(C(F)(F)F)ccc2[nH]1)c1ccccc1.
What is the InChIKey of 5-chloro-4-fluoro-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)-1H-indole-2-carboxamide?
The InChIKey is WBXMQUJPRMQTSP-OYVFXSTNSA-N. The full InChI is InChI=1S/C18H15F3N2O.C17H14ClFN2O/c1-11(12-5-3-2-4-6-12)22-17(24)16-10-13-9-14(18(19,20)21)7-8-15(13)23-16;1-10(11-5-3-2-4-6-11)20-17(22)15-9-12-14(21-15)8-7-13(18)16(12)19/h2-11,23H,1H3,(H,22,24);2-10,21H,1H3,(H,20,22)/t11-;10-/m11/s1.
What are the key properties of 5-chloro-4-fluoro-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)-1H-indole-2-carboxamide?
5-chloro-4-fluoro-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)-1H-indole-2-carboxamide has a molecular weight of 649.09 g/mol, XLogP of 9.13, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-fluoro-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 161461853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).