ethyl 6-chloro-7-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-3-yl]-1-methyl-3-[3-(3-methylnaphthalen-1-yl)oxypropyl]indole-2-carboxylate

C33H34ClN3O4S — CID 167711911

IUPACethyl 6-chloro-7-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-3-yl]-1-methyl-3-[3-(3-methylnaphthalen-1-yl)oxypropyl]indole-2-carboxylate
SMILESCCOC(=O)c1c(CCCOc2cc(C)cc3ccccc23)c2ccc(Cl)c(-c3c(CO)nn4c3CSCC4)c2n1C
InChIInChI=1S/C33H34ClN3O4S/c1-4-40-33(39)32-23(10-7-14-41-28-17-20(2)16-21-8-5-6-9-22(21)28)24-11-12-25(34)29(31(24)36(32)3)30-26(18-38)35-37-13-15-42-19-27(30)37/h5-6,8-9,11-12,16-17,38H,4,7,10,13-15,18-19H2,1-3H3
InChIKeyZYTYFNLYHZZVDW-UHFFFAOYSA-N
MW604.17 g/mol
LogP7.08
Rot. Bonds9

About ethyl 6-chloro-7-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-3-yl]-1-methyl-3-[3-(3-methylnaphthalen-1-yl)oxypropyl]indole-2-carboxylate

ethyl 6-chloro-7-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-3-yl]-1-methyl-3-[3-(3-methylnaphthalen-1-yl)oxypropyl]indole-2-carboxylate (PubChem CID 167711911) has the molecular formula C33H34ClN3O4S and a molecular weight of 604.17 g/mol. Its IUPAC name is ethyl 6-chloro-7-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-3-yl]-1-methyl-3-[3-(3-methylnaphthalen-1-yl)oxypropyl]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-7-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-3-yl]-1-methyl-3-[3-(3-methylnaphthalen-1-yl)oxypropyl]indole-2-carboxylate
PubChem CID167711911
Molecular FormulaC33H34ClN3O4S
Molecular Weight604.17 g/mol
Exact Mass603.20
IUPAC Nameethyl 6-chloro-7-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-3-yl]-1-methyl-3-[3-(3-methylnaphthalen-1-yl)oxypropyl]indole-2-carboxylate
SMILESCCOC(=O)c1c(CCCOc2cc(C)cc3ccccc23)c2ccc(Cl)c(-c3c(CO)nn4c3CSCC4)c2n1C
InChIInChI=1S/C33H34ClN3O4S/c1-4-40-33(39)32-23(10-7-14-41-28-17-20(2)16-21-8-5-6-9-22(21)28)24-11-12-25(34)29(31(24)36(32)3)30-26(18-38)35-37-13-15-42-19-27(30)37/h5-6,8-9,11-12,16-17,38H,4,7,10,13-15,18-19H2,1-3H3
InChIKeyZYTYFNLYHZZVDW-UHFFFAOYSA-N
XLogP7.08
TPSA78.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.17
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 6-chloro-7-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-3-yl]-1-methyl-3-[3-(3-methylnaphthalen-1-yl)oxypropyl]indole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-7-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-3-yl]-1-methyl-3-[3-(3-methylnaphthalen-1-yl)oxypropyl]indole-2-carboxylate?
The IUPAC name of ethyl 6-chloro-7-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-3-yl]-1-methyl-3-[3-(3-methylnaphthalen-1-yl)oxypropyl]indole-2-carboxylate (CID 167711911) is ethyl 6-chloro-7-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-3-yl]-1-methyl-3-[3-(3-methylnaphthalen-1-yl)oxypropyl]indole-2-carboxylate.
What is the SMILES notation for ethyl 6-chloro-7-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-3-yl]-1-methyl-3-[3-(3-methylnaphthalen-1-yl)oxypropyl]indole-2-carboxylate?
The canonical SMILES for ethyl 6-chloro-7-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-3-yl]-1-methyl-3-[3-(3-methylnaphthalen-1-yl)oxypropyl]indole-2-carboxylate is CCOC(=O)c1c(CCCOc2cc(C)cc3ccccc23)c2ccc(Cl)c(-c3c(CO)nn4c3CSCC4)c2n1C.
What is the InChIKey of ethyl 6-chloro-7-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-3-yl]-1-methyl-3-[3-(3-methylnaphthalen-1-yl)oxypropyl]indole-2-carboxylate?
The InChIKey is ZYTYFNLYHZZVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClN3O4S/c1-4-40-33(39)32-23(10-7-14-41-28-17-20(2)16-21-8-5-6-9-22(21)28)24-11-12-25(34)29(31(24)36(32)3)30-26(18-38)35-37-13-15-42-19-27(30)37/h5-6,8-9,11-12,16-17,38H,4,7,10,13-15,18-19H2,1-3H3.
What are the key properties of ethyl 6-chloro-7-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-3-yl]-1-methyl-3-[3-(3-methylnaphthalen-1-yl)oxypropyl]indole-2-carboxylate?
ethyl 6-chloro-7-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-3-yl]-1-methyl-3-[3-(3-methylnaphthalen-1-yl)oxypropyl]indole-2-carboxylate has a molecular weight of 604.17 g/mol, XLogP of 7.08, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-7-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-3-yl]-1-methyl-3-[3-(3-methylnaphthalen-1-yl)oxypropyl]indole-2-carboxylate is sourced from PubChem (CID 167711911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).