N-[[1-[(5-chlorothiophen-2-yl)methyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-2-amine

C16H18ClN3S — CID 66412020

IUPACN-[[1-[(5-chlorothiophen-2-yl)methyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cn(Cc2ccc(Cl)s2)c2ncccc12
InChIInChI=1S/C16H18ClN3S/c1-11(2)19-8-12-9-20(10-13-5-6-15(17)21-13)16-14(12)4-3-7-18-16/h3-7,9,11,19H,8,10H2,1-2H3
InChIKeyBANUXHBYHMIDPJ-UHFFFAOYSA-N
MW319.86 g/mol
LogP4.30
Rot. Bonds5

About N-[[1-[(5-chlorothiophen-2-yl)methyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-2-amine

N-[[1-[(5-chlorothiophen-2-yl)methyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-2-amine (PubChem CID 66412020) has the molecular formula C16H18ClN3S and a molecular weight of 319.86 g/mol. Its IUPAC name is N-[[1-[(5-chlorothiophen-2-yl)methyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-[(5-chlorothiophen-2-yl)methyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-2-amine
PubChem CID66412020
Molecular FormulaC16H18ClN3S
Molecular Weight319.86 g/mol
Exact Mass319.09
IUPAC NameN-[[1-[(5-chlorothiophen-2-yl)methyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cn(Cc2ccc(Cl)s2)c2ncccc12
InChIInChI=1S/C16H18ClN3S/c1-11(2)19-8-12-9-20(10-13-5-6-15(17)21-13)16-14(12)4-3-7-18-16/h3-7,9,11,19H,8,10H2,1-2H3
InChIKeyBANUXHBYHMIDPJ-UHFFFAOYSA-N
XLogP4.30
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.86
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(5-chlorothiophen-2-yl)methyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-[(5-chlorothiophen-2-yl)methyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-2-amine (CID 66412020) is N-[[1-[(5-chlorothiophen-2-yl)methyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-[(5-chlorothiophen-2-yl)methyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-[(5-chlorothiophen-2-yl)methyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-2-amine is CC(C)NCc1cn(Cc2ccc(Cl)s2)c2ncccc12.
What is the InChIKey of N-[[1-[(5-chlorothiophen-2-yl)methyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-2-amine?
The InChIKey is BANUXHBYHMIDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3S/c1-11(2)19-8-12-9-20(10-13-5-6-15(17)21-13)16-14(12)4-3-7-18-16/h3-7,9,11,19H,8,10H2,1-2H3.
What are the key properties of N-[[1-[(5-chlorothiophen-2-yl)methyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-2-amine?
N-[[1-[(5-chlorothiophen-2-yl)methyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-2-amine has a molecular weight of 319.86 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(5-chlorothiophen-2-yl)methyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]propan-2-amine is sourced from PubChem (CID 66412020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).