1-(3-hydroxypropyl)-5-[(2S)-2-[2-[5-methyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indole-7-carboxamide

C26H32F3N3O4 — CID 127043026

IUPAC1-(3-hydroxypropyl)-5-[(2S)-2-[2-[5-methyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indole-7-carboxamide
SMILESCc1ccc(OCC(F)(F)F)c(OCCN[C@@H](C)Cc2cc(C(N)=O)c3c(ccn3CCCO)c2)c1
InChIInChI=1S/C26H32F3N3O4/c1-17-4-5-22(36-16-26(27,28)29)23(12-17)35-11-7-31-18(2)13-19-14-20-6-9-32(8-3-10-33)24(20)21(15-19)25(30)34/h4-6,9,12,14-15,18,31,33H,3,7-8,10-11,13,16H2,1-2H3,(H2,30,34)/t18-/m0/s1
InChIKeyKYFDMTNYQFXNHE-SFHVURJKSA-N
MW507.55 g/mol
LogP3.97
Rot. Bonds13

About 1-(3-hydroxypropyl)-5-[(2S)-2-[2-[5-methyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indole-7-carboxamide

1-(3-hydroxypropyl)-5-[(2S)-2-[2-[5-methyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indole-7-carboxamide (PubChem CID 127043026) has the molecular formula C26H32F3N3O4 and a molecular weight of 507.55 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-5-[(2S)-2-[2-[5-methyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indole-7-carboxamide.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-5-[(2S)-2-[2-[5-methyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indole-7-carboxamide
PubChem CID127043026
Molecular FormulaC26H32F3N3O4
Molecular Weight507.55 g/mol
Exact Mass507.23
IUPAC Name1-(3-hydroxypropyl)-5-[(2S)-2-[2-[5-methyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indole-7-carboxamide
SMILESCc1ccc(OCC(F)(F)F)c(OCCN[C@@H](C)Cc2cc(C(N)=O)c3c(ccn3CCCO)c2)c1
InChIInChI=1S/C26H32F3N3O4/c1-17-4-5-22(36-16-26(27,28)29)23(12-17)35-11-7-31-18(2)13-19-14-20-6-9-32(8-3-10-33)24(20)21(15-19)25(30)34/h4-6,9,12,14-15,18,31,33H,3,7-8,10-11,13,16H2,1-2H3,(H2,30,34)/t18-/m0/s1
InChIKeyKYFDMTNYQFXNHE-SFHVURJKSA-N
XLogP3.97
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-5-[(2S)-2-[2-[5-methyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indole-7-carboxamide?
The IUPAC name of 1-(3-hydroxypropyl)-5-[(2S)-2-[2-[5-methyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indole-7-carboxamide (CID 127043026) is 1-(3-hydroxypropyl)-5-[(2S)-2-[2-[5-methyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indole-7-carboxamide.
What is the SMILES notation for 1-(3-hydroxypropyl)-5-[(2S)-2-[2-[5-methyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indole-7-carboxamide?
The canonical SMILES for 1-(3-hydroxypropyl)-5-[(2S)-2-[2-[5-methyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indole-7-carboxamide is Cc1ccc(OCC(F)(F)F)c(OCCN[C@@H](C)Cc2cc(C(N)=O)c3c(ccn3CCCO)c2)c1.
What is the InChIKey of 1-(3-hydroxypropyl)-5-[(2S)-2-[2-[5-methyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indole-7-carboxamide?
The InChIKey is KYFDMTNYQFXNHE-SFHVURJKSA-N. The full InChI is InChI=1S/C26H32F3N3O4/c1-17-4-5-22(36-16-26(27,28)29)23(12-17)35-11-7-31-18(2)13-19-14-20-6-9-32(8-3-10-33)24(20)21(15-19)25(30)34/h4-6,9,12,14-15,18,31,33H,3,7-8,10-11,13,16H2,1-2H3,(H2,30,34)/t18-/m0/s1.
What are the key properties of 1-(3-hydroxypropyl)-5-[(2S)-2-[2-[5-methyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indole-7-carboxamide?
1-(3-hydroxypropyl)-5-[(2S)-2-[2-[5-methyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indole-7-carboxamide has a molecular weight of 507.55 g/mol, XLogP of 3.97, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-5-[(2S)-2-[2-[5-methyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indole-7-carboxamide is sourced from PubChem (CID 127043026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).