[5-(2-aminoethyl)-3-chloro-4-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl] butanoate

C19H25ClN2O5 — CID 122610063

IUPAC[5-(2-aminoethyl)-3-chloro-4-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl] butanoate
SMILESCCCC(=O)Oc1[nH]c(CCN)c(-c2ccc(OC)c(OC)c2OC)c1Cl
InChIInChI=1S/C19H25ClN2O5/c1-5-6-14(23)27-19-16(20)15(12(22-19)9-10-21)11-7-8-13(24-2)18(26-4)17(11)25-3/h7-8,22H,5-6,9-10,21H2,1-4H3
InChIKeyHQAMJZJFZJBXIV-UHFFFAOYSA-N
MW396.87 g/mol
LogP3.57
Rot. Bonds9

About [5-(2-aminoethyl)-3-chloro-4-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl] butanoate

[5-(2-aminoethyl)-3-chloro-4-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl] butanoate (PubChem CID 122610063) has the molecular formula C19H25ClN2O5 and a molecular weight of 396.87 g/mol. Its IUPAC name is [5-(2-aminoethyl)-3-chloro-4-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl] butanoate.

Molecular Properties

Compound Name[5-(2-aminoethyl)-3-chloro-4-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl] butanoate
PubChem CID122610063
Molecular FormulaC19H25ClN2O5
Molecular Weight396.87 g/mol
Exact Mass396.15
IUPAC Name[5-(2-aminoethyl)-3-chloro-4-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl] butanoate
SMILESCCCC(=O)Oc1[nH]c(CCN)c(-c2ccc(OC)c(OC)c2OC)c1Cl
InChIInChI=1S/C19H25ClN2O5/c1-5-6-14(23)27-19-16(20)15(12(22-19)9-10-21)11-7-8-13(24-2)18(26-4)17(11)25-3/h7-8,22H,5-6,9-10,21H2,1-4H3
InChIKeyHQAMJZJFZJBXIV-UHFFFAOYSA-N
XLogP3.57
TPSA95.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-chloro-5-(methylaminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
CID 117963169
propyl 5-(aminomethyl)-3-chloro-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
CID 117963170
5-(aminomethyl)-3-chloro-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile
CID 117963172
ethyl 5-(aminomethyl)-3-chloro-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
CID 117963175
ethyl 5-(2-aminoethyl)-3-chloro-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
CID 117963182
methyl 5-(2-aminoethyl)-3-chloro-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
CID 117963187
5-(2-aminoethyl)-3-chloro-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile
CID 117963188
propyl 5-(2-aminoethyl)-3-chloro-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
CID 117963190
5-(2-aminoethyl)-3-chloro-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 117963200
methyl 3-[5-(2-aminoethyl)-2-cyano-4-(2,3,4-trimethoxyphenyl)-1H-pyrrol-3-yl]prop-2-enoate
CID 117963334
2-[[5-butanoyloxy-4-chloro-3-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl]methylamino]ethanesulfonic acid
CID 117963362
2-[[4-chloro-5-ethoxycarbonyl-3-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl]methylamino]acetic acid
CID 117963376

Frequently Asked Questions

What is the IUPAC name of [5-(2-aminoethyl)-3-chloro-4-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl] butanoate?
The IUPAC name of [5-(2-aminoethyl)-3-chloro-4-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl] butanoate (CID 122610063) is [5-(2-aminoethyl)-3-chloro-4-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl] butanoate.
What is the SMILES notation for [5-(2-aminoethyl)-3-chloro-4-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl] butanoate?
The canonical SMILES for [5-(2-aminoethyl)-3-chloro-4-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl] butanoate is CCCC(=O)Oc1[nH]c(CCN)c(-c2ccc(OC)c(OC)c2OC)c1Cl.
What is the InChIKey of [5-(2-aminoethyl)-3-chloro-4-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl] butanoate?
The InChIKey is HQAMJZJFZJBXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O5/c1-5-6-14(23)27-19-16(20)15(12(22-19)9-10-21)11-7-8-13(24-2)18(26-4)17(11)25-3/h7-8,22H,5-6,9-10,21H2,1-4H3.
What are the key properties of [5-(2-aminoethyl)-3-chloro-4-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl] butanoate?
[5-(2-aminoethyl)-3-chloro-4-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl] butanoate has a molecular weight of 396.87 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-aminoethyl)-3-chloro-4-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl] butanoate is sourced from PubChem (CID 122610063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).