N-[[5-fluoro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-1-(hydroxymethyl)cyclopropane-1-carboxamide

C18H18FN3O3S — CID 171518676

IUPACN-[[5-fluoro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-1-(hydroxymethyl)cyclopropane-1-carboxamide
SMILESO=C(NCc1cc2cc(F)c(OCc3cscn3)cc2[nH]1)C1(CO)CC1
InChIInChI=1S/C18H18FN3O3S/c19-14-4-11-3-12(6-20-17(24)18(9-23)1-2-18)22-15(11)5-16(14)25-7-13-8-26-10-21-13/h3-5,8,10,22-23H,1-2,6-7,9H2,(H,20,24)
InChIKeyUAJRCTUEJCFLNC-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.73
Rot. Bonds7

About N-[[5-fluoro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-1-(hydroxymethyl)cyclopropane-1-carboxamide

N-[[5-fluoro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-1-(hydroxymethyl)cyclopropane-1-carboxamide (PubChem CID 171518676) has the molecular formula C18H18FN3O3S and a molecular weight of 375.43 g/mol. Its IUPAC name is N-[[5-fluoro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-1-(hydroxymethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[5-fluoro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-1-(hydroxymethyl)cyclopropane-1-carboxamide
PubChem CID171518676
Molecular FormulaC18H18FN3O3S
Molecular Weight375.43 g/mol
Exact Mass375.11
IUPAC NameN-[[5-fluoro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-1-(hydroxymethyl)cyclopropane-1-carboxamide
SMILESO=C(NCc1cc2cc(F)c(OCc3cscn3)cc2[nH]1)C1(CO)CC1
InChIInChI=1S/C18H18FN3O3S/c19-14-4-11-3-12(6-20-17(24)18(9-23)1-2-18)22-15(11)5-16(14)25-7-13-8-26-10-21-13/h3-5,8,10,22-23H,1-2,6-7,9H2,(H,20,24)
InChIKeyUAJRCTUEJCFLNC-UHFFFAOYSA-N
XLogP2.73
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-fluoro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-1-(hydroxymethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[[5-fluoro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-1-(hydroxymethyl)cyclopropane-1-carboxamide (CID 171518676) is N-[[5-fluoro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-1-(hydroxymethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[[5-fluoro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-1-(hydroxymethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[[5-fluoro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-1-(hydroxymethyl)cyclopropane-1-carboxamide is O=C(NCc1cc2cc(F)c(OCc3cscn3)cc2[nH]1)C1(CO)CC1.
What is the InChIKey of N-[[5-fluoro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-1-(hydroxymethyl)cyclopropane-1-carboxamide?
The InChIKey is UAJRCTUEJCFLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3S/c19-14-4-11-3-12(6-20-17(24)18(9-23)1-2-18)22-15(11)5-16(14)25-7-13-8-26-10-21-13/h3-5,8,10,22-23H,1-2,6-7,9H2,(H,20,24).
What are the key properties of N-[[5-fluoro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-1-(hydroxymethyl)cyclopropane-1-carboxamide?
N-[[5-fluoro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-1-(hydroxymethyl)cyclopropane-1-carboxamide has a molecular weight of 375.43 g/mol, XLogP of 2.73, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-fluoro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-1-(hydroxymethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 171518676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).