(1S)-1-(2-bromophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine

C16H16BrN3 — CID 81383414

IUPAC(1S)-1-(2-bromophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine
SMILESC[C@H](NCc1c[nH]c2ncccc12)c1ccccc1Br
InChIInChI=1S/C16H16BrN3/c1-11(13-5-2-3-7-15(13)17)19-9-12-10-20-16-14(12)6-4-8-18-16/h2-8,10-11,19H,9H2,1H3,(H,18,20)/t11-/m0/s1
InChIKeyMTZSCRVKECTAPN-NSHDSACASA-N
MW330.23 g/mol
LogP4.18
Rot. Bonds4

About (1S)-1-(2-bromophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine

(1S)-1-(2-bromophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine (PubChem CID 81383414) has the molecular formula C16H16BrN3 and a molecular weight of 330.23 g/mol. Its IUPAC name is (1S)-1-(2-bromophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(2-bromophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine
PubChem CID81383414
Molecular FormulaC16H16BrN3
Molecular Weight330.23 g/mol
Exact Mass329.05
IUPAC Name(1S)-1-(2-bromophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine
SMILESC[C@H](NCc1c[nH]c2ncccc12)c1ccccc1Br
InChIInChI=1S/C16H16BrN3/c1-11(13-5-2-3-7-15(13)17)19-9-12-10-20-16-14(12)6-4-8-18-16/h2-8,10-11,19H,9H2,1H3,(H,18,20)/t11-/m0/s1
InChIKeyMTZSCRVKECTAPN-NSHDSACASA-N
XLogP4.18
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-(2-bromophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine
CID 81384006
(1S)-1-(4-methylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine
CID 81356963
(1S)-1-(2-bromophenyl)-N-(quinolin-4-ylmethyl)ethanamine
CID 81378788
(1S)-1-(3-fluorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine
CID 81364743
(1R)-1-(3-methoxyphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine
CID 81381224
(2S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)butan-1-ol
CID 104980429
(2S)-2-phenyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)ethanol
CID 107862127
N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1-thiophen-2-ylpropan-2-amine
CID 66416209
N-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]propan-1-amine
CID 115704290
3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine
CID 12037446
(1S)-N-(1H-indol-3-ylmethyl)-1-pyridin-2-ylethanamine
CID 81401542
1-(2-bromophenyl)-N-(1H-pyrrol-2-ylmethyl)ethanamine
CID 60663586

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-bromophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine?
The IUPAC name of (1S)-1-(2-bromophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine (CID 81383414) is (1S)-1-(2-bromophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine.
What is the SMILES notation for (1S)-1-(2-bromophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine?
The canonical SMILES for (1S)-1-(2-bromophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine is C[C@H](NCc1c[nH]c2ncccc12)c1ccccc1Br.
What is the InChIKey of (1S)-1-(2-bromophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine?
The InChIKey is MTZSCRVKECTAPN-NSHDSACASA-N. The full InChI is InChI=1S/C16H16BrN3/c1-11(13-5-2-3-7-15(13)17)19-9-12-10-20-16-14(12)6-4-8-18-16/h2-8,10-11,19H,9H2,1H3,(H,18,20)/t11-/m0/s1.
What are the key properties of (1S)-1-(2-bromophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine?
(1S)-1-(2-bromophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine has a molecular weight of 330.23 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-bromophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine is sourced from PubChem (CID 81383414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).