N-[(5-bromothiophen-2-yl)methyl]-3-(2,3-dihydroindol-1-yl)propan-1-amine

C16H19BrN2S — CID 43100076

IUPACN-[(5-bromothiophen-2-yl)methyl]-3-(2,3-dihydroindol-1-yl)propan-1-amine
SMILESBrc1ccc(CNCCCN2CCc3ccccc32)s1
InChIInChI=1S/C16H19BrN2S/c17-16-7-6-14(20-16)12-18-9-3-10-19-11-8-13-4-1-2-5-15(13)19/h1-2,4-7,18H,3,8-12H2
InChIKeyVHMWXEWYPQGUSJ-UHFFFAOYSA-N
MW351.31 g/mol
LogP4.05
Rot. Bonds6

About N-[(5-bromothiophen-2-yl)methyl]-3-(2,3-dihydroindol-1-yl)propan-1-amine

N-[(5-bromothiophen-2-yl)methyl]-3-(2,3-dihydroindol-1-yl)propan-1-amine (PubChem CID 43100076) has the molecular formula C16H19BrN2S and a molecular weight of 351.31 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-3-(2,3-dihydroindol-1-yl)propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-3-(2,3-dihydroindol-1-yl)propan-1-amine
PubChem CID43100076
Molecular FormulaC16H19BrN2S
Molecular Weight351.31 g/mol
Exact Mass350.05
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-3-(2,3-dihydroindol-1-yl)propan-1-amine
SMILESBrc1ccc(CNCCCN2CCc3ccccc32)s1
InChIInChI=1S/C16H19BrN2S/c17-16-7-6-14(20-16)12-18-9-3-10-19-11-8-13-4-1-2-5-15(13)19/h1-2,4-7,18H,3,8-12H2
InChIKeyVHMWXEWYPQGUSJ-UHFFFAOYSA-N
XLogP4.05
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dihydroindol-1-yl)-N-(furan-2-ylmethyl)propan-1-amine
CID 43208035
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CID 29275975
N-[(5-bromothiophen-2-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28658161
3-(2,3-dihydroindol-1-yl)-N-[(5-methylfuran-2-yl)methyl]propan-1-amine
CID 29033925
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N'-[3-(2,3-dihydroindol-1-yl)propyl]-2-propan-2-ylpropane-1,3-diamine
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3-(2,3-dihydroindol-1-yl)-N-(2-methoxyethyl)propan-1-amine
CID 62569832
3-(2,3-dihydroindol-1-yl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]propan-1-amine
CID 43645009
3-(2,3-dihydroindol-1-yl)-N-[(5-methyloxolan-2-yl)methyl]propan-1-amine
CID 82833789
N-[3-(2,3-dihydroindol-1-yl)propyl]cyclopropanamine
CID 60867490
1-butyl-2,3-dihydroindole
CID 4167209
N-[(5-bromothiophen-2-yl)methyl]-4-iodobutan-1-amine
CID 106844681

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-3-(2,3-dihydroindol-1-yl)propan-1-amine?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-3-(2,3-dihydroindol-1-yl)propan-1-amine (CID 43100076) is N-[(5-bromothiophen-2-yl)methyl]-3-(2,3-dihydroindol-1-yl)propan-1-amine.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-3-(2,3-dihydroindol-1-yl)propan-1-amine?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-3-(2,3-dihydroindol-1-yl)propan-1-amine is Brc1ccc(CNCCCN2CCc3ccccc32)s1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-3-(2,3-dihydroindol-1-yl)propan-1-amine?
The InChIKey is VHMWXEWYPQGUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2S/c17-16-7-6-14(20-16)12-18-9-3-10-19-11-8-13-4-1-2-5-15(13)19/h1-2,4-7,18H,3,8-12H2.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-3-(2,3-dihydroindol-1-yl)propan-1-amine?
N-[(5-bromothiophen-2-yl)methyl]-3-(2,3-dihydroindol-1-yl)propan-1-amine has a molecular weight of 351.31 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-3-(2,3-dihydroindol-1-yl)propan-1-amine is sourced from PubChem (CID 43100076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).