2-chloro-1-thiophen-3-ylindole-3-carbaldehyde;2-piperazin-1-yl-1-thiophen-3-ylindole-3-carbaldehyde

C30H25ClN4O2S2 — CID 87892459

IUPAC2-chloro-1-thiophen-3-ylindole-3-carbaldehyde;2-piperazin-1-yl-1-thiophen-3-ylindole-3-carbaldehyde
SMILESO=Cc1c(Cl)n(-c2ccsc2)c2ccccc12.O=Cc1c(N2CCNCC2)n(-c2ccsc2)c2ccccc12
InChIInChI=1S/C17H17N3OS.C13H8ClNOS/c21-11-15-14-3-1-2-4-16(14)20(13-5-10-22-12-13)17(15)19-8-6-18-7-9-19;14-13-11(7-16)10-3-1-2-4-12(10)15(13)9-5-6-17-8-9/h1-5,10-12,18H,6-9H2;1-8H
InChIKeySIYDGKYFGPKDQA-UHFFFAOYSA-N
MW573.14 g/mol
LogP7.07
Rot. Bonds5

About 2-chloro-1-thiophen-3-ylindole-3-carbaldehyde;2-piperazin-1-yl-1-thiophen-3-ylindole-3-carbaldehyde

2-chloro-1-thiophen-3-ylindole-3-carbaldehyde;2-piperazin-1-yl-1-thiophen-3-ylindole-3-carbaldehyde (PubChem CID 87892459) has the molecular formula C30H25ClN4O2S2 and a molecular weight of 573.14 g/mol. Its IUPAC name is 2-chloro-1-thiophen-3-ylindole-3-carbaldehyde;2-piperazin-1-yl-1-thiophen-3-ylindole-3-carbaldehyde.

Molecular Properties

Compound Name2-chloro-1-thiophen-3-ylindole-3-carbaldehyde;2-piperazin-1-yl-1-thiophen-3-ylindole-3-carbaldehyde
PubChem CID87892459
Molecular FormulaC30H25ClN4O2S2
Molecular Weight573.14 g/mol
Exact Mass572.11
IUPAC Name2-chloro-1-thiophen-3-ylindole-3-carbaldehyde;2-piperazin-1-yl-1-thiophen-3-ylindole-3-carbaldehyde
SMILESO=Cc1c(Cl)n(-c2ccsc2)c2ccccc12.O=Cc1c(N2CCNCC2)n(-c2ccsc2)c2ccccc12
InChIInChI=1S/C17H17N3OS.C13H8ClNOS/c21-11-15-14-3-1-2-4-16(14)20(13-5-10-22-12-13)17(15)19-8-6-18-7-9-19;14-13-11(7-16)10-3-1-2-4-12(10)15(13)9-5-6-17-8-9/h1-5,10-12,18H,6-9H2;1-8H
InChIKeySIYDGKYFGPKDQA-UHFFFAOYSA-N
XLogP7.07
TPSA59.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.14
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-(4-methyl-3-nitrophenyl)indole-3-carbaldehyde;1-(4-methyl-3-nitrophenyl)-2-piperazin-1-ylindole-3-carbaldehyde
CID 87749176
1-(4-butylphenyl)-2-piperazin-1-ylindole-3-carbaldehyde;hydrochloride
CID 86596814
2-piperazin-1-yl-1-(2-pyridin-4-ylphenyl)indole-3-carbaldehyde
CID 87374284
5-methyl-1-phenyl-2-piperazin-1-ylindole-3-carbaldehyde
CID 59754754
2-(3-formylpiperazin-1-yl)-1-phenylindole-3-carbaldehyde
CID 88916499
1,2,3,4-tetrahydropyrazino[1,2-a]indole-10-carbaldehyde
CID 82397497
4-oxo-2-piperazin-1-ylquinoline-1-carbaldehyde
CID 87579229
2-chloro-1-phenylpyrrolo[3,2-b]pyridine-3-carbaldehyde
CID 87205998
1-(4-chlorophenyl)-2-piperazin-1-ylindole
CID 67372498
1-(4-hydroxyphenyl)-2-methylindole-3-carbaldehyde
CID 87772568
2-methylsulfanyl-6-piperazin-1-ylbenzaldehyde
CID 157268238
4-piperazin-1-ylthiophene-2-carbaldehyde
CID 82375799

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-thiophen-3-ylindole-3-carbaldehyde;2-piperazin-1-yl-1-thiophen-3-ylindole-3-carbaldehyde?
The IUPAC name of 2-chloro-1-thiophen-3-ylindole-3-carbaldehyde;2-piperazin-1-yl-1-thiophen-3-ylindole-3-carbaldehyde (CID 87892459) is 2-chloro-1-thiophen-3-ylindole-3-carbaldehyde;2-piperazin-1-yl-1-thiophen-3-ylindole-3-carbaldehyde.
What is the SMILES notation for 2-chloro-1-thiophen-3-ylindole-3-carbaldehyde;2-piperazin-1-yl-1-thiophen-3-ylindole-3-carbaldehyde?
The canonical SMILES for 2-chloro-1-thiophen-3-ylindole-3-carbaldehyde;2-piperazin-1-yl-1-thiophen-3-ylindole-3-carbaldehyde is O=Cc1c(Cl)n(-c2ccsc2)c2ccccc12.O=Cc1c(N2CCNCC2)n(-c2ccsc2)c2ccccc12.
What is the InChIKey of 2-chloro-1-thiophen-3-ylindole-3-carbaldehyde;2-piperazin-1-yl-1-thiophen-3-ylindole-3-carbaldehyde?
The InChIKey is SIYDGKYFGPKDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS.C13H8ClNOS/c21-11-15-14-3-1-2-4-16(14)20(13-5-10-22-12-13)17(15)19-8-6-18-7-9-19;14-13-11(7-16)10-3-1-2-4-12(10)15(13)9-5-6-17-8-9/h1-5,10-12,18H,6-9H2;1-8H.
What are the key properties of 2-chloro-1-thiophen-3-ylindole-3-carbaldehyde;2-piperazin-1-yl-1-thiophen-3-ylindole-3-carbaldehyde?
2-chloro-1-thiophen-3-ylindole-3-carbaldehyde;2-piperazin-1-yl-1-thiophen-3-ylindole-3-carbaldehyde has a molecular weight of 573.14 g/mol, XLogP of 7.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-thiophen-3-ylindole-3-carbaldehyde;2-piperazin-1-yl-1-thiophen-3-ylindole-3-carbaldehyde is sourced from PubChem (CID 87892459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).