(2S)-2-[[1-[(2S)-2-(diethylamino)propanoyl]-5-(trifluoromethoxy)indol-3-yl]methyl-methylamino]-1-([1,3]dioxolo[4,5-f]indol-5-yl)propan-1-one

C30H33F3N4O5 — CID 162388832

IUPAC(2S)-2-[[1-[(2S)-2-(diethylamino)propanoyl]-5-(trifluoromethoxy)indol-3-yl]methyl-methylamino]-1-([1,3]dioxolo[4,5-f]indol-5-yl)propan-1-one
SMILESCCN(CC)[C@@H](C)C(=O)n1cc(CN(C)[C@@H](C)C(=O)n2ccc3cc4c(cc32)OCO4)c2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C30H33F3N4O5/c1-6-35(7-2)19(4)29(39)37-16-21(23-13-22(8-9-24(23)37)42-30(31,32)33)15-34(5)18(3)28(38)36-11-10-20-12-26-27(14-25(20)36)41-17-40-26/h8-14,16,18-19H,6-7,15,17H2,1-5H3/t18-,19-/m0/s1
InChIKeyLWSGYPUINDGDTF-OALUTQOASA-N
MW586.61 g/mol
LogP5.75
Rot. Bonds9

About (2S)-2-[[1-[(2S)-2-(diethylamino)propanoyl]-5-(trifluoromethoxy)indol-3-yl]methyl-methylamino]-1-([1,3]dioxolo[4,5-f]indol-5-yl)propan-1-one

(2S)-2-[[1-[(2S)-2-(diethylamino)propanoyl]-5-(trifluoromethoxy)indol-3-yl]methyl-methylamino]-1-([1,3]dioxolo[4,5-f]indol-5-yl)propan-1-one (PubChem CID 162388832) has the molecular formula C30H33F3N4O5 and a molecular weight of 586.61 g/mol. Its IUPAC name is (2S)-2-[[1-[(2S)-2-(diethylamino)propanoyl]-5-(trifluoromethoxy)indol-3-yl]methyl-methylamino]-1-([1,3]dioxolo[4,5-f]indol-5-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[[1-[(2S)-2-(diethylamino)propanoyl]-5-(trifluoromethoxy)indol-3-yl]methyl-methylamino]-1-([1,3]dioxolo[4,5-f]indol-5-yl)propan-1-one
PubChem CID162388832
Molecular FormulaC30H33F3N4O5
Molecular Weight586.61 g/mol
Exact Mass586.24
IUPAC Name(2S)-2-[[1-[(2S)-2-(diethylamino)propanoyl]-5-(trifluoromethoxy)indol-3-yl]methyl-methylamino]-1-([1,3]dioxolo[4,5-f]indol-5-yl)propan-1-one
SMILESCCN(CC)[C@@H](C)C(=O)n1cc(CN(C)[C@@H](C)C(=O)n2ccc3cc4c(cc32)OCO4)c2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C30H33F3N4O5/c1-6-35(7-2)19(4)29(39)37-16-21(23-13-22(8-9-24(23)37)42-30(31,32)33)15-34(5)18(3)28(38)36-11-10-20-12-26-27(14-25(20)36)41-17-40-26/h8-14,16,18-19H,6-7,15,17H2,1-5H3/t18-,19-/m0/s1
InChIKeyLWSGYPUINDGDTF-OALUTQOASA-N
XLogP5.75
TPSA78.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.61
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[1-[(2S)-2-(diethylamino)propanoyl]-5-(trifluoromethoxy)indol-3-yl]methyl-methylamino]-1-([1,3]dioxolo[4,5-f]indol-5-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[(2S)-2-(diethylamino)propanoyl]-5-(trifluoromethoxy)indol-3-yl]methyl-methylamino]-1-([1,3]dioxolo[4,5-f]indol-5-yl)propan-1-one?
The IUPAC name of (2S)-2-[[1-[(2S)-2-(diethylamino)propanoyl]-5-(trifluoromethoxy)indol-3-yl]methyl-methylamino]-1-([1,3]dioxolo[4,5-f]indol-5-yl)propan-1-one (CID 162388832) is (2S)-2-[[1-[(2S)-2-(diethylamino)propanoyl]-5-(trifluoromethoxy)indol-3-yl]methyl-methylamino]-1-([1,3]dioxolo[4,5-f]indol-5-yl)propan-1-one.
What is the SMILES notation for (2S)-2-[[1-[(2S)-2-(diethylamino)propanoyl]-5-(trifluoromethoxy)indol-3-yl]methyl-methylamino]-1-([1,3]dioxolo[4,5-f]indol-5-yl)propan-1-one?
The canonical SMILES for (2S)-2-[[1-[(2S)-2-(diethylamino)propanoyl]-5-(trifluoromethoxy)indol-3-yl]methyl-methylamino]-1-([1,3]dioxolo[4,5-f]indol-5-yl)propan-1-one is CCN(CC)[C@@H](C)C(=O)n1cc(CN(C)[C@@H](C)C(=O)n2ccc3cc4c(cc32)OCO4)c2cc(OC(F)(F)F)ccc21.
What is the InChIKey of (2S)-2-[[1-[(2S)-2-(diethylamino)propanoyl]-5-(trifluoromethoxy)indol-3-yl]methyl-methylamino]-1-([1,3]dioxolo[4,5-f]indol-5-yl)propan-1-one?
The InChIKey is LWSGYPUINDGDTF-OALUTQOASA-N. The full InChI is InChI=1S/C30H33F3N4O5/c1-6-35(7-2)19(4)29(39)37-16-21(23-13-22(8-9-24(23)37)42-30(31,32)33)15-34(5)18(3)28(38)36-11-10-20-12-26-27(14-25(20)36)41-17-40-26/h8-14,16,18-19H,6-7,15,17H2,1-5H3/t18-,19-/m0/s1.
What are the key properties of (2S)-2-[[1-[(2S)-2-(diethylamino)propanoyl]-5-(trifluoromethoxy)indol-3-yl]methyl-methylamino]-1-([1,3]dioxolo[4,5-f]indol-5-yl)propan-1-one?
(2S)-2-[[1-[(2S)-2-(diethylamino)propanoyl]-5-(trifluoromethoxy)indol-3-yl]methyl-methylamino]-1-([1,3]dioxolo[4,5-f]indol-5-yl)propan-1-one has a molecular weight of 586.61 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[(2S)-2-(diethylamino)propanoyl]-5-(trifluoromethoxy)indol-3-yl]methyl-methylamino]-1-([1,3]dioxolo[4,5-f]indol-5-yl)propan-1-one is sourced from PubChem (CID 162388832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).