ethyl 6-chloro-7-[3-[5-hydroxypentyl(methyl)amino]-5-methyl-1H-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methane

C35H43ClN4O4 — CID 158033845

IUPACethyl 6-chloro-7-[3-[5-hydroxypentyl(methyl)amino]-5-methyl-1H-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methane
SMILESC.CCOC(=O)c1[nH]c2c(-c3c(N(C)CCCCCO)n[nH]c3C)c(Cl)ccc2c1CCCOc1cccc2ccccc12
InChIInChI=1S/C34H39ClN4O4.CH4/c1-4-42-34(41)32-25(15-11-21-43-28-16-10-13-23-12-6-7-14-24(23)28)26-17-18-27(35)30(31(26)36-32)29-22(2)37-38-33(29)39(3)19-8-5-9-20-40;/h6-7,10,12-14,16-18,36,40H,4-5,8-9,11,15,19-21H2,1-3H3,(H,37,38);1H4
InChIKeyFHMTYCSDHWSLAS-UHFFFAOYSA-N
MW619.21 g/mol
LogP8.10
Rot. Bonds14

About ethyl 6-chloro-7-[3-[5-hydroxypentyl(methyl)amino]-5-methyl-1H-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methane

ethyl 6-chloro-7-[3-[5-hydroxypentyl(methyl)amino]-5-methyl-1H-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methane (PubChem CID 158033845) has the molecular formula C35H43ClN4O4 and a molecular weight of 619.21 g/mol. Its IUPAC name is ethyl 6-chloro-7-[3-[5-hydroxypentyl(methyl)amino]-5-methyl-1H-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methane.

Molecular Properties

Compound Nameethyl 6-chloro-7-[3-[5-hydroxypentyl(methyl)amino]-5-methyl-1H-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methane
PubChem CID158033845
Molecular FormulaC35H43ClN4O4
Molecular Weight619.21 g/mol
Exact Mass618.30
IUPAC Nameethyl 6-chloro-7-[3-[5-hydroxypentyl(methyl)amino]-5-methyl-1H-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methane
SMILESC.CCOC(=O)c1[nH]c2c(-c3c(N(C)CCCCCO)n[nH]c3C)c(Cl)ccc2c1CCCOc1cccc2ccccc12
InChIInChI=1S/C34H39ClN4O4.CH4/c1-4-42-34(41)32-25(15-11-21-43-28-16-10-13-23-12-6-7-14-24(23)28)26-17-18-27(35)30(31(26)36-32)29-22(2)37-38-33(29)39(3)19-8-5-9-20-40;/h6-7,10,12-14,16-18,36,40H,4-5,8-9,11,15,19-21H2,1-3H3,(H,37,38);1H4
InChIKeyFHMTYCSDHWSLAS-UHFFFAOYSA-N
XLogP8.10
TPSA103.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.21
LogP ≤ 58.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[3-[5-hydroxypentyl(methyl)amino]-5-methyl-1H-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-7-[3-[5-hydroxypentyl(methyl)amino]-5-methyl-1H-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methane?
The IUPAC name of ethyl 6-chloro-7-[3-[5-hydroxypentyl(methyl)amino]-5-methyl-1H-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methane (CID 158033845) is ethyl 6-chloro-7-[3-[5-hydroxypentyl(methyl)amino]-5-methyl-1H-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methane.
What is the SMILES notation for ethyl 6-chloro-7-[3-[5-hydroxypentyl(methyl)amino]-5-methyl-1H-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methane?
The canonical SMILES for ethyl 6-chloro-7-[3-[5-hydroxypentyl(methyl)amino]-5-methyl-1H-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methane is C.CCOC(=O)c1[nH]c2c(-c3c(N(C)CCCCCO)n[nH]c3C)c(Cl)ccc2c1CCCOc1cccc2ccccc12.
What is the InChIKey of ethyl 6-chloro-7-[3-[5-hydroxypentyl(methyl)amino]-5-methyl-1H-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methane?
The InChIKey is FHMTYCSDHWSLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClN4O4.CH4/c1-4-42-34(41)32-25(15-11-21-43-28-16-10-13-23-12-6-7-14-24(23)28)26-17-18-27(35)30(31(26)36-32)29-22(2)37-38-33(29)39(3)19-8-5-9-20-40;/h6-7,10,12-14,16-18,36,40H,4-5,8-9,11,15,19-21H2,1-3H3,(H,37,38);1H4.
What are the key properties of ethyl 6-chloro-7-[3-[5-hydroxypentyl(methyl)amino]-5-methyl-1H-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methane?
ethyl 6-chloro-7-[3-[5-hydroxypentyl(methyl)amino]-5-methyl-1H-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methane has a molecular weight of 619.21 g/mol, XLogP of 8.10, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-7-[3-[5-hydroxypentyl(methyl)amino]-5-methyl-1H-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methane is sourced from PubChem (CID 158033845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).