N-[[5-chloro-6-(1,3-thiazol-4-ylmethylamino)-1H-indol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide

C18H19ClN4OS — CID 171518941

IUPACN-[[5-chloro-6-(1,3-thiazol-4-ylmethylamino)-1H-indol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide
SMILESCC1(C(=O)NCc2cc3cc(Cl)c(NCc4cscn4)cc3[nH]2)CC1
InChIInChI=1S/C18H19ClN4OS/c1-18(2-3-18)17(24)21-7-12-4-11-5-14(19)16(6-15(11)23-12)20-8-13-9-25-10-22-13/h4-6,9-10,20,23H,2-3,7-8H2,1H3,(H,21,24)
InChIKeyZEZOQUBHWSFJCR-UHFFFAOYSA-N
MW374.90 g/mol
LogP4.31
Rot. Bonds6

About N-[[5-chloro-6-(1,3-thiazol-4-ylmethylamino)-1H-indol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide

N-[[5-chloro-6-(1,3-thiazol-4-ylmethylamino)-1H-indol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide (PubChem CID 171518941) has the molecular formula C18H19ClN4OS and a molecular weight of 374.90 g/mol. Its IUPAC name is N-[[5-chloro-6-(1,3-thiazol-4-ylmethylamino)-1H-indol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[5-chloro-6-(1,3-thiazol-4-ylmethylamino)-1H-indol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide
PubChem CID171518941
Molecular FormulaC18H19ClN4OS
Molecular Weight374.90 g/mol
Exact Mass374.10
IUPAC NameN-[[5-chloro-6-(1,3-thiazol-4-ylmethylamino)-1H-indol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide
SMILESCC1(C(=O)NCc2cc3cc(Cl)c(NCc4cscn4)cc3[nH]2)CC1
InChIInChI=1S/C18H19ClN4OS/c1-18(2-3-18)17(24)21-7-12-4-11-5-14(19)16(6-15(11)23-12)20-8-13-9-25-10-22-13/h4-6,9-10,20,23H,2-3,7-8H2,1H3,(H,21,24)
InChIKeyZEZOQUBHWSFJCR-UHFFFAOYSA-N
XLogP4.31
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.90
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-6-(1,3-thiazol-4-ylmethylamino)-1H-indol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide?
The IUPAC name of N-[[5-chloro-6-(1,3-thiazol-4-ylmethylamino)-1H-indol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide (CID 171518941) is N-[[5-chloro-6-(1,3-thiazol-4-ylmethylamino)-1H-indol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[[5-chloro-6-(1,3-thiazol-4-ylmethylamino)-1H-indol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for N-[[5-chloro-6-(1,3-thiazol-4-ylmethylamino)-1H-indol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide is CC1(C(=O)NCc2cc3cc(Cl)c(NCc4cscn4)cc3[nH]2)CC1.
What is the InChIKey of N-[[5-chloro-6-(1,3-thiazol-4-ylmethylamino)-1H-indol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide?
The InChIKey is ZEZOQUBHWSFJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4OS/c1-18(2-3-18)17(24)21-7-12-4-11-5-14(19)16(6-15(11)23-12)20-8-13-9-25-10-22-13/h4-6,9-10,20,23H,2-3,7-8H2,1H3,(H,21,24).
What are the key properties of N-[[5-chloro-6-(1,3-thiazol-4-ylmethylamino)-1H-indol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide?
N-[[5-chloro-6-(1,3-thiazol-4-ylmethylamino)-1H-indol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide has a molecular weight of 374.90 g/mol, XLogP of 4.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-6-(1,3-thiazol-4-ylmethylamino)-1H-indol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 171518941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).