2-[(4S)-4-(2-diethoxyphosphorylethyl)-4,5-dihydro-1,3-thiazol-2-yl]-5-methyl-N-(oxan-4-ylmethyl)-1H-indol-7-amine

C24H36N3O4PS — CID 87468477

IUPAC2-[(4S)-4-(2-diethoxyphosphorylethyl)-4,5-dihydro-1,3-thiazol-2-yl]-5-methyl-N-(oxan-4-ylmethyl)-1H-indol-7-amine
SMILESCCOP(=O)(CC[C@H]1CSC(c2cc3cc(C)cc(NCC4CCOCC4)c3[nH]2)=N1)OCC
InChIInChI=1S/C24H36N3O4PS/c1-4-30-32(28,31-5-2)11-8-20-16-33-24(26-20)22-14-19-12-17(3)13-21(23(19)27-22)25-15-18-6-9-29-10-7-18/h12-14,18,20,25,27H,4-11,15-16H2,1-3H3/t20-/m0/s1
InChIKeyLAZMTZLEPCCZFJ-FQEVSTJZSA-N
MW493.61 g/mol
LogP5.83
Rot. Bonds11

About 2-[(4S)-4-(2-diethoxyphosphorylethyl)-4,5-dihydro-1,3-thiazol-2-yl]-5-methyl-N-(oxan-4-ylmethyl)-1H-indol-7-amine

2-[(4S)-4-(2-diethoxyphosphorylethyl)-4,5-dihydro-1,3-thiazol-2-yl]-5-methyl-N-(oxan-4-ylmethyl)-1H-indol-7-amine (PubChem CID 87468477) has the molecular formula C24H36N3O4PS and a molecular weight of 493.61 g/mol. Its IUPAC name is 2-[(4S)-4-(2-diethoxyphosphorylethyl)-4,5-dihydro-1,3-thiazol-2-yl]-5-methyl-N-(oxan-4-ylmethyl)-1H-indol-7-amine.

Molecular Properties

Compound Name2-[(4S)-4-(2-diethoxyphosphorylethyl)-4,5-dihydro-1,3-thiazol-2-yl]-5-methyl-N-(oxan-4-ylmethyl)-1H-indol-7-amine
PubChem CID87468477
Molecular FormulaC24H36N3O4PS
Molecular Weight493.61 g/mol
Exact Mass493.22
IUPAC Name2-[(4S)-4-(2-diethoxyphosphorylethyl)-4,5-dihydro-1,3-thiazol-2-yl]-5-methyl-N-(oxan-4-ylmethyl)-1H-indol-7-amine
SMILESCCOP(=O)(CC[C@H]1CSC(c2cc3cc(C)cc(NCC4CCOCC4)c3[nH]2)=N1)OCC
InChIInChI=1S/C24H36N3O4PS/c1-4-30-32(28,31-5-2)11-8-20-16-33-24(26-20)22-14-19-12-17(3)13-21(23(19)27-22)25-15-18-6-9-29-10-7-18/h12-14,18,20,25,27H,4-11,15-16H2,1-3H3/t20-/m0/s1
InChIKeyLAZMTZLEPCCZFJ-FQEVSTJZSA-N
XLogP5.83
TPSA84.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-(2-diethoxyphosphorylethyl)-4,5-dihydro-1,3-thiazol-2-yl]-5-methyl-N-(oxan-4-ylmethyl)-1H-indol-7-amine?
The IUPAC name of 2-[(4S)-4-(2-diethoxyphosphorylethyl)-4,5-dihydro-1,3-thiazol-2-yl]-5-methyl-N-(oxan-4-ylmethyl)-1H-indol-7-amine (CID 87468477) is 2-[(4S)-4-(2-diethoxyphosphorylethyl)-4,5-dihydro-1,3-thiazol-2-yl]-5-methyl-N-(oxan-4-ylmethyl)-1H-indol-7-amine.
What is the SMILES notation for 2-[(4S)-4-(2-diethoxyphosphorylethyl)-4,5-dihydro-1,3-thiazol-2-yl]-5-methyl-N-(oxan-4-ylmethyl)-1H-indol-7-amine?
The canonical SMILES for 2-[(4S)-4-(2-diethoxyphosphorylethyl)-4,5-dihydro-1,3-thiazol-2-yl]-5-methyl-N-(oxan-4-ylmethyl)-1H-indol-7-amine is CCOP(=O)(CC[C@H]1CSC(c2cc3cc(C)cc(NCC4CCOCC4)c3[nH]2)=N1)OCC.
What is the InChIKey of 2-[(4S)-4-(2-diethoxyphosphorylethyl)-4,5-dihydro-1,3-thiazol-2-yl]-5-methyl-N-(oxan-4-ylmethyl)-1H-indol-7-amine?
The InChIKey is LAZMTZLEPCCZFJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H36N3O4PS/c1-4-30-32(28,31-5-2)11-8-20-16-33-24(26-20)22-14-19-12-17(3)13-21(23(19)27-22)25-15-18-6-9-29-10-7-18/h12-14,18,20,25,27H,4-11,15-16H2,1-3H3/t20-/m0/s1.
What are the key properties of 2-[(4S)-4-(2-diethoxyphosphorylethyl)-4,5-dihydro-1,3-thiazol-2-yl]-5-methyl-N-(oxan-4-ylmethyl)-1H-indol-7-amine?
2-[(4S)-4-(2-diethoxyphosphorylethyl)-4,5-dihydro-1,3-thiazol-2-yl]-5-methyl-N-(oxan-4-ylmethyl)-1H-indol-7-amine has a molecular weight of 493.61 g/mol, XLogP of 5.83, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-(2-diethoxyphosphorylethyl)-4,5-dihydro-1,3-thiazol-2-yl]-5-methyl-N-(oxan-4-ylmethyl)-1H-indol-7-amine is sourced from PubChem (CID 87468477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).