2-[3-[2-(2-aminoethoxy)ethoxy]-4-fluorophenyl]acetaldehyde;cyclopropanecarbaldehyde;N,5-dimethyl-4-(1-methyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-amine

C30H39FN4O4S — CID 170705376

IUPAC2-[3-[2-(2-aminoethoxy)ethoxy]-4-fluorophenyl]acetaldehyde;cyclopropanecarbaldehyde;N,5-dimethyl-4-(1-methyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-amine
SMILESCNc1nc(-c2ccc3c(c2)CCN3C)c(C)s1.NCCOCCOc1cc(CC=O)ccc1F.O=CC1CC1
InChIInChI=1S/C14H17N3S.C12H16FNO3.C4H6O/c1-9-13(16-14(15-2)18-9)11-4-5-12-10(8-11)6-7-17(12)3;13-11-2-1-10(3-5-15)9-12(11)17-8-7-16-6-4-14;5-3-4-1-2-4/h4-5,8H,6-7H2,1-3H3,(H,15,16);1-2,5,9H,3-4,6-8,14H2;3-4H,1-2H2
InChIKeyNDWMHQZBWHKXKV-UHFFFAOYSA-N
MW570.73 g/mol
LogP4.67
Rot. Bonds11

About 2-[3-[2-(2-aminoethoxy)ethoxy]-4-fluorophenyl]acetaldehyde;cyclopropanecarbaldehyde;N,5-dimethyl-4-(1-methyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-amine

2-[3-[2-(2-aminoethoxy)ethoxy]-4-fluorophenyl]acetaldehyde;cyclopropanecarbaldehyde;N,5-dimethyl-4-(1-methyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-amine (PubChem CID 170705376) has the molecular formula C30H39FN4O4S and a molecular weight of 570.73 g/mol. Its IUPAC name is 2-[3-[2-(2-aminoethoxy)ethoxy]-4-fluorophenyl]acetaldehyde;cyclopropanecarbaldehyde;N,5-dimethyl-4-(1-methyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name2-[3-[2-(2-aminoethoxy)ethoxy]-4-fluorophenyl]acetaldehyde;cyclopropanecarbaldehyde;N,5-dimethyl-4-(1-methyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-amine
PubChem CID170705376
Molecular FormulaC30H39FN4O4S
Molecular Weight570.73 g/mol
Exact Mass570.27
IUPAC Name2-[3-[2-(2-aminoethoxy)ethoxy]-4-fluorophenyl]acetaldehyde;cyclopropanecarbaldehyde;N,5-dimethyl-4-(1-methyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-amine
SMILESCNc1nc(-c2ccc3c(c2)CCN3C)c(C)s1.NCCOCCOc1cc(CC=O)ccc1F.O=CC1CC1
InChIInChI=1S/C14H17N3S.C12H16FNO3.C4H6O/c1-9-13(16-14(15-2)18-9)11-4-5-12-10(8-11)6-7-17(12)3;13-11-2-1-10(3-5-15)9-12(11)17-8-7-16-6-4-14;5-3-4-1-2-4/h4-5,8H,6-7H2,1-3H3,(H,15,16);1-2,5,9H,3-4,6-8,14H2;3-4H,1-2H2
InChIKeyNDWMHQZBWHKXKV-UHFFFAOYSA-N
XLogP4.67
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.73
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2-aminoethoxy)ethoxy]-4-fluorophenyl]acetaldehyde;cyclopropanecarbaldehyde;N,5-dimethyl-4-(1-methyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-amine?
The IUPAC name of 2-[3-[2-(2-aminoethoxy)ethoxy]-4-fluorophenyl]acetaldehyde;cyclopropanecarbaldehyde;N,5-dimethyl-4-(1-methyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-amine (CID 170705376) is 2-[3-[2-(2-aminoethoxy)ethoxy]-4-fluorophenyl]acetaldehyde;cyclopropanecarbaldehyde;N,5-dimethyl-4-(1-methyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for 2-[3-[2-(2-aminoethoxy)ethoxy]-4-fluorophenyl]acetaldehyde;cyclopropanecarbaldehyde;N,5-dimethyl-4-(1-methyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-amine?
The canonical SMILES for 2-[3-[2-(2-aminoethoxy)ethoxy]-4-fluorophenyl]acetaldehyde;cyclopropanecarbaldehyde;N,5-dimethyl-4-(1-methyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-amine is CNc1nc(-c2ccc3c(c2)CCN3C)c(C)s1.NCCOCCOc1cc(CC=O)ccc1F.O=CC1CC1.
What is the InChIKey of 2-[3-[2-(2-aminoethoxy)ethoxy]-4-fluorophenyl]acetaldehyde;cyclopropanecarbaldehyde;N,5-dimethyl-4-(1-methyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-amine?
The InChIKey is NDWMHQZBWHKXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S.C12H16FNO3.C4H6O/c1-9-13(16-14(15-2)18-9)11-4-5-12-10(8-11)6-7-17(12)3;13-11-2-1-10(3-5-15)9-12(11)17-8-7-16-6-4-14;5-3-4-1-2-4/h4-5,8H,6-7H2,1-3H3,(H,15,16);1-2,5,9H,3-4,6-8,14H2;3-4H,1-2H2.
What are the key properties of 2-[3-[2-(2-aminoethoxy)ethoxy]-4-fluorophenyl]acetaldehyde;cyclopropanecarbaldehyde;N,5-dimethyl-4-(1-methyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-amine?
2-[3-[2-(2-aminoethoxy)ethoxy]-4-fluorophenyl]acetaldehyde;cyclopropanecarbaldehyde;N,5-dimethyl-4-(1-methyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-amine has a molecular weight of 570.73 g/mol, XLogP of 4.67, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2-aminoethoxy)ethoxy]-4-fluorophenyl]acetaldehyde;cyclopropanecarbaldehyde;N,5-dimethyl-4-(1-methyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 170705376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).