(1S)-1-(2-bromophenyl)-N-[(3-chloro-1H-indol-2-yl)methyl]ethanamine

C17H16BrClN2 — CID 81378563

IUPAC(1S)-1-(2-bromophenyl)-N-[(3-chloro-1H-indol-2-yl)methyl]ethanamine
SMILESC[C@H](NCc1[nH]c2ccccc2c1Cl)c1ccccc1Br
InChIInChI=1S/C17H16BrClN2/c1-11(12-6-2-4-8-14(12)18)20-10-16-17(19)13-7-3-5-9-15(13)21-16/h2-9,11,20-21H,10H2,1H3/t11-/m0/s1
InChIKeyBDOMTENWCBNKMZ-NSHDSACASA-N
MW363.69 g/mol
LogP5.43
Rot. Bonds4

About (1S)-1-(2-bromophenyl)-N-[(3-chloro-1H-indol-2-yl)methyl]ethanamine

(1S)-1-(2-bromophenyl)-N-[(3-chloro-1H-indol-2-yl)methyl]ethanamine (PubChem CID 81378563) has the molecular formula C17H16BrClN2 and a molecular weight of 363.69 g/mol. Its IUPAC name is (1S)-1-(2-bromophenyl)-N-[(3-chloro-1H-indol-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(2-bromophenyl)-N-[(3-chloro-1H-indol-2-yl)methyl]ethanamine
PubChem CID81378563
Molecular FormulaC17H16BrClN2
Molecular Weight363.69 g/mol
Exact Mass362.02
IUPAC Name(1S)-1-(2-bromophenyl)-N-[(3-chloro-1H-indol-2-yl)methyl]ethanamine
SMILESC[C@H](NCc1[nH]c2ccccc2c1Cl)c1ccccc1Br
InChIInChI=1S/C17H16BrClN2/c1-11(12-6-2-4-8-14(12)18)20-10-16-17(19)13-7-3-5-9-15(13)21-16/h2-9,11,20-21H,10H2,1H3/t11-/m0/s1
InChIKeyBDOMTENWCBNKMZ-NSHDSACASA-N
XLogP5.43
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.69
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-N-[(3-chloro-1H-indol-2-yl)methyl]-1-(4-methylphenyl)ethanamine
CID 81346935
(1S)-N-[(3-chloro-1H-indol-2-yl)methyl]-1-pyridin-2-ylethanamine
CID 81401552
(1S)-N-[(3-chloro-1H-indol-2-yl)methyl]-1-pyridin-3-ylethanamine
CID 81407475
(1S)-1-(2-bromophenyl)-N-[(3,5-dichlorophenyl)methyl]ethanamine
CID 81382922
1-(2-bromophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
CID 60978097
4-bromo-2,3-dichloro-N-[(3-chloro-1H-indol-2-yl)methyl]aniline
CID 107787827
(1S)-1-(2-bromophenyl)-N-(quinolin-4-ylmethyl)ethanamine
CID 81378788
(2R)-2-[(3-chloro-1H-indol-2-yl)methylamino]-2-phenylethanol
CID 107862609
(1R)-N-[(3-bromo-4-chlorophenyl)methyl]-1-(2-bromophenyl)ethanamine
CID 83230762
(1R)-1-(2-bromophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine
CID 81384006
(1S)-1-(2-bromophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine
CID 81383414
(1R)-1-(2-bromophenyl)-N-(1H-pyrrol-2-ylmethyl)ethanamine
CID 81378080

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-bromophenyl)-N-[(3-chloro-1H-indol-2-yl)methyl]ethanamine?
The IUPAC name of (1S)-1-(2-bromophenyl)-N-[(3-chloro-1H-indol-2-yl)methyl]ethanamine (CID 81378563) is (1S)-1-(2-bromophenyl)-N-[(3-chloro-1H-indol-2-yl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(2-bromophenyl)-N-[(3-chloro-1H-indol-2-yl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(2-bromophenyl)-N-[(3-chloro-1H-indol-2-yl)methyl]ethanamine is C[C@H](NCc1[nH]c2ccccc2c1Cl)c1ccccc1Br.
What is the InChIKey of (1S)-1-(2-bromophenyl)-N-[(3-chloro-1H-indol-2-yl)methyl]ethanamine?
The InChIKey is BDOMTENWCBNKMZ-NSHDSACASA-N. The full InChI is InChI=1S/C17H16BrClN2/c1-11(12-6-2-4-8-14(12)18)20-10-16-17(19)13-7-3-5-9-15(13)21-16/h2-9,11,20-21H,10H2,1H3/t11-/m0/s1.
What are the key properties of (1S)-1-(2-bromophenyl)-N-[(3-chloro-1H-indol-2-yl)methyl]ethanamine?
(1S)-1-(2-bromophenyl)-N-[(3-chloro-1H-indol-2-yl)methyl]ethanamine has a molecular weight of 363.69 g/mol, XLogP of 5.43, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-bromophenyl)-N-[(3-chloro-1H-indol-2-yl)methyl]ethanamine is sourced from PubChem (CID 81378563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).