(E)-3-(4-bromothiophen-2-yl)-1-[4-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one

C19H19BrN4OS — CID 139904197

IUPAC(E)-3-(4-bromothiophen-2-yl)-1-[4-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cc(Br)cs1)N1CCN(Cc2cc3cnccc3[nH]2)CC1
InChIInChI=1S/C19H19BrN4OS/c20-15-10-17(26-13-15)1-2-19(25)24-7-5-23(6-8-24)12-16-9-14-11-21-4-3-18(14)22-16/h1-4,9-11,13,22H,5-8,12H2/b2-1+
InChIKeyAZIHMTLTNRUCIE-OWOJBTEDSA-N
MW431.36 g/mol
LogP3.74
Rot. Bonds4

About (E)-3-(4-bromothiophen-2-yl)-1-[4-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(4-bromothiophen-2-yl)-1-[4-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 139904197) has the molecular formula C19H19BrN4OS and a molecular weight of 431.36 g/mol. Its IUPAC name is (E)-3-(4-bromothiophen-2-yl)-1-[4-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromothiophen-2-yl)-1-[4-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID139904197
Molecular FormulaC19H19BrN4OS
Molecular Weight431.36 g/mol
Exact Mass430.05
IUPAC Name(E)-3-(4-bromothiophen-2-yl)-1-[4-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cc(Br)cs1)N1CCN(Cc2cc3cnccc3[nH]2)CC1
InChIInChI=1S/C19H19BrN4OS/c20-15-10-17(26-13-15)1-2-19(25)24-7-5-23(6-8-24)12-16-9-14-11-21-4-3-18(14)22-16/h1-4,9-11,13,22H,5-8,12H2/b2-1+
InChIKeyAZIHMTLTNRUCIE-OWOJBTEDSA-N
XLogP3.74
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 75430049
1-[3-(4-bromothiophen-2-yl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 91943340
(E)-3-(4-bromothiophen-2-yl)-1-[4-(methoxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 75407941
2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1H-indole-5-carboxylic acid
CID 156898016
2-[[4-(4-chloropyrazol-1-yl)piperidin-1-yl]methyl]-1H-pyrrolo[3,2-c]pyridine
CID 166361132
(3S)-4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carbaldehyde
CID 174452098
3-(1H-imidazol-5-yl)-1-[4-(1H-indol-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 166247184
(E)-3-(4-methyl-3-pyridinyl)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 167914731
(E)-3-(3,4-dichlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 9181094
(E)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 47035127
5-bromo-2-(pyrrolidin-1-ylmethyl)-1H-indole
CID 66670945
(E)-3-(4-fluorophenyl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 34976061

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromothiophen-2-yl)-1-[4-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromothiophen-2-yl)-1-[4-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one (CID 139904197) is (E)-3-(4-bromothiophen-2-yl)-1-[4-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromothiophen-2-yl)-1-[4-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromothiophen-2-yl)-1-[4-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1cc(Br)cs1)N1CCN(Cc2cc3cnccc3[nH]2)CC1.
What is the InChIKey of (E)-3-(4-bromothiophen-2-yl)-1-[4-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is AZIHMTLTNRUCIE-OWOJBTEDSA-N. The full InChI is InChI=1S/C19H19BrN4OS/c20-15-10-17(26-13-15)1-2-19(25)24-7-5-23(6-8-24)12-16-9-14-11-21-4-3-18(14)22-16/h1-4,9-11,13,22H,5-8,12H2/b2-1+.
What are the key properties of (E)-3-(4-bromothiophen-2-yl)-1-[4-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(4-bromothiophen-2-yl)-1-[4-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 431.36 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromothiophen-2-yl)-1-[4-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139904197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).