N-[3-[2-[cyclopropylmethyl(propyl)amino]ethyl]-1H-indol-5-yl]-3,5-bis(trifluoromethyl)benzamide

C26H27F6N3O — CID 46081785

IUPACN-[3-[2-[cyclopropylmethyl(propyl)amino]ethyl]-1H-indol-5-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESCCCN(CCc1c[nH]c2ccc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc12)CC1CC1
InChIInChI=1S/C26H27F6N3O/c1-2-8-35(15-16-3-4-16)9-7-17-14-33-23-6-5-21(13-22(17)23)34-24(36)18-10-19(25(27,28)29)12-20(11-18)26(30,31)32/h5-6,10-14,16,33H,2-4,7-9,15H2,1H3,(H,34,36)
InChIKeyABMXDUOYIJKINV-UHFFFAOYSA-N
MW511.51 g/mol
LogP7.12
Rot. Bonds9

About N-[3-[2-[cyclopropylmethyl(propyl)amino]ethyl]-1H-indol-5-yl]-3,5-bis(trifluoromethyl)benzamide

N-[3-[2-[cyclopropylmethyl(propyl)amino]ethyl]-1H-indol-5-yl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 46081785) has the molecular formula C26H27F6N3O and a molecular weight of 511.51 g/mol. Its IUPAC name is N-[3-[2-[cyclopropylmethyl(propyl)amino]ethyl]-1H-indol-5-yl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[2-[cyclopropylmethyl(propyl)amino]ethyl]-1H-indol-5-yl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID46081785
Molecular FormulaC26H27F6N3O
Molecular Weight511.51 g/mol
Exact Mass511.21
IUPAC NameN-[3-[2-[cyclopropylmethyl(propyl)amino]ethyl]-1H-indol-5-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESCCCN(CCc1c[nH]c2ccc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc12)CC1CC1
InChIInChI=1S/C26H27F6N3O/c1-2-8-35(15-16-3-4-16)9-7-17-14-33-23-6-5-21(13-22(17)23)34-24(36)18-10-19(25(27,28)29)12-20(11-18)26(30,31)32/h5-6,10-14,16,33H,2-4,7-9,15H2,1H3,(H,34,36)
InChIKeyABMXDUOYIJKINV-UHFFFAOYSA-N
XLogP7.12
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.51
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[cyclopropylmethyl(propyl)amino]ethyl]-1H-indol-5-yl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[2-[cyclopropylmethyl(propyl)amino]ethyl]-1H-indol-5-yl]-3,5-bis(trifluoromethyl)benzamide (CID 46081785) is N-[3-[2-[cyclopropylmethyl(propyl)amino]ethyl]-1H-indol-5-yl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[2-[cyclopropylmethyl(propyl)amino]ethyl]-1H-indol-5-yl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[2-[cyclopropylmethyl(propyl)amino]ethyl]-1H-indol-5-yl]-3,5-bis(trifluoromethyl)benzamide is CCCN(CCc1c[nH]c2ccc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc12)CC1CC1.
What is the InChIKey of N-[3-[2-[cyclopropylmethyl(propyl)amino]ethyl]-1H-indol-5-yl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is ABMXDUOYIJKINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F6N3O/c1-2-8-35(15-16-3-4-16)9-7-17-14-33-23-6-5-21(13-22(17)23)34-24(36)18-10-19(25(27,28)29)12-20(11-18)26(30,31)32/h5-6,10-14,16,33H,2-4,7-9,15H2,1H3,(H,34,36).
What are the key properties of N-[3-[2-[cyclopropylmethyl(propyl)amino]ethyl]-1H-indol-5-yl]-3,5-bis(trifluoromethyl)benzamide?
N-[3-[2-[cyclopropylmethyl(propyl)amino]ethyl]-1H-indol-5-yl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 511.51 g/mol, XLogP of 7.12, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[cyclopropylmethyl(propyl)amino]ethyl]-1H-indol-5-yl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 46081785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).