methyl 1-[3-[4-(2-methylsulfanylphenyl)piperazin-1-yl]propyl]indole-3-carboxylate

C24H29N3O2S — CID 69446151

IUPACmethyl 1-[3-[4-(2-methylsulfanylphenyl)piperazin-1-yl]propyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(CCCN2CCN(c3ccccc3SC)CC2)c2ccccc12
InChIInChI=1S/C24H29N3O2S/c1-29-24(28)20-18-27(21-9-4-3-8-19(20)21)13-7-12-25-14-16-26(17-15-25)22-10-5-6-11-23(22)30-2/h3-6,8-11,18H,7,12-17H2,1-2H3
InChIKeyFVVLTJGFTNUCAV-UHFFFAOYSA-N
MW423.58 g/mol
LogP4.36
Rot. Bonds7

About methyl 1-[3-[4-(2-methylsulfanylphenyl)piperazin-1-yl]propyl]indole-3-carboxylate

methyl 1-[3-[4-(2-methylsulfanylphenyl)piperazin-1-yl]propyl]indole-3-carboxylate (PubChem CID 69446151) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is methyl 1-[3-[4-(2-methylsulfanylphenyl)piperazin-1-yl]propyl]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[4-(2-methylsulfanylphenyl)piperazin-1-yl]propyl]indole-3-carboxylate
PubChem CID69446151
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC Namemethyl 1-[3-[4-(2-methylsulfanylphenyl)piperazin-1-yl]propyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(CCCN2CCN(c3ccccc3SC)CC2)c2ccccc12
InChIInChI=1S/C24H29N3O2S/c1-29-24(28)20-18-27(21-9-4-3-8-19(20)21)13-7-12-25-14-16-26(17-15-25)22-10-5-6-11-23(22)30-2/h3-6,8-11,18H,7,12-17H2,1-2H3
InChIKeyFVVLTJGFTNUCAV-UHFFFAOYSA-N
XLogP4.36
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]propyl]indole-3-carboxylate
CID 69444934
methyl 1-(3-amino-3-methylbutyl)indole-3-carboxylate
CID 58875117
methyl 1-(2-methylsulfanylbenzoyl)indole-3-carboxylate
CID 8795582
2-(3-methoxycarbonylindol-1-yl)acetic acid
CID 4962452
methyl 1-(cyclohexylmethyl)indole-3-carboxylate
CID 124518894
3-methyl-1-[1-[3-[4-(1-phenylethyl)piperazin-1-yl]propyl]indol-3-yl]butan-1-one
CID 58967788
methyl 2-(4-ethylpiperazin-1-yl)benzoate
CID 99973041
methyl N-[3-[4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propyl]carbamate
CID 97355649
4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-(1-phenylethylamino)benzoyl]indol-1-yl]butanoic acid
CID 15513838
methoxyethane;1-[4-(2-methylsulfanylphenyl)piperazin-1-yl]ethanone
CID 144655686
ethyl 4-[3-[4-amino-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]benzoyl]indol-1-yl]butanoate;hydrochloride
CID 21197992
1-[1-[3-[4-(cyclopropylmethoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone
CID 23641881

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[4-(2-methylsulfanylphenyl)piperazin-1-yl]propyl]indole-3-carboxylate?
The IUPAC name of methyl 1-[3-[4-(2-methylsulfanylphenyl)piperazin-1-yl]propyl]indole-3-carboxylate (CID 69446151) is methyl 1-[3-[4-(2-methylsulfanylphenyl)piperazin-1-yl]propyl]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[3-[4-(2-methylsulfanylphenyl)piperazin-1-yl]propyl]indole-3-carboxylate?
The canonical SMILES for methyl 1-[3-[4-(2-methylsulfanylphenyl)piperazin-1-yl]propyl]indole-3-carboxylate is COC(=O)c1cn(CCCN2CCN(c3ccccc3SC)CC2)c2ccccc12.
What is the InChIKey of methyl 1-[3-[4-(2-methylsulfanylphenyl)piperazin-1-yl]propyl]indole-3-carboxylate?
The InChIKey is FVVLTJGFTNUCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S/c1-29-24(28)20-18-27(21-9-4-3-8-19(20)21)13-7-12-25-14-16-26(17-15-25)22-10-5-6-11-23(22)30-2/h3-6,8-11,18H,7,12-17H2,1-2H3.
What are the key properties of methyl 1-[3-[4-(2-methylsulfanylphenyl)piperazin-1-yl]propyl]indole-3-carboxylate?
methyl 1-[3-[4-(2-methylsulfanylphenyl)piperazin-1-yl]propyl]indole-3-carboxylate has a molecular weight of 423.58 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[4-(2-methylsulfanylphenyl)piperazin-1-yl]propyl]indole-3-carboxylate is sourced from PubChem (CID 69446151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).