3-[6-chloro-3-(propylaminomethyl)indol-1-yl]propane-1,2-diol

C15H21ClN2O2 — CID 82850224

IUPAC3-[6-chloro-3-(propylaminomethyl)indol-1-yl]propane-1,2-diol
SMILESCCCNCc1cn(CC(O)CO)c2cc(Cl)ccc12
InChIInChI=1S/C15H21ClN2O2/c1-2-5-17-7-11-8-18(9-13(20)10-19)15-6-12(16)3-4-14(11)15/h3-4,6,8,13,17,19-20H,2,5,7,9-10H2,1H3
InChIKeyNBUZCWVHUBSWAW-UHFFFAOYSA-N
MW296.80 g/mol
LogP2.15
Rot. Bonds7

About 3-[6-chloro-3-(propylaminomethyl)indol-1-yl]propane-1,2-diol

3-[6-chloro-3-(propylaminomethyl)indol-1-yl]propane-1,2-diol (PubChem CID 82850224) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 3-[6-chloro-3-(propylaminomethyl)indol-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[6-chloro-3-(propylaminomethyl)indol-1-yl]propane-1,2-diol
PubChem CID82850224
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name3-[6-chloro-3-(propylaminomethyl)indol-1-yl]propane-1,2-diol
SMILESCCCNCc1cn(CC(O)CO)c2cc(Cl)ccc12
InChIInChI=1S/C15H21ClN2O2/c1-2-5-17-7-11-8-18(9-13(20)10-19)15-6-12(16)3-4-14(11)15/h3-4,6,8,13,17,19-20H,2,5,7,9-10H2,1H3
InChIKeyNBUZCWVHUBSWAW-UHFFFAOYSA-N
XLogP2.15
TPSA57.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[6-chloro-3-(ethylaminomethyl)indol-1-yl]propane-1,2-diol
CID 82850093
N-[[6-chloro-1-(2-ethylbutyl)indol-3-yl]methyl]ethanamine
CID 82927960
3-[7-(propylaminomethyl)indol-1-yl]propane-1,2-diol
CID 102914318
N-[[6-chloro-1-(3-methoxy-3-methylbutyl)indol-3-yl]methyl]ethanamine
CID 103035007
5-[3-(propylaminomethyl)indol-1-yl]pentan-1-ol
CID 66408211
1-[2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylamino]ethylamino]propan-2-ol
CID 17159719
N-[(6-chloro-1-ethylindol-3-yl)methyl]cyclopentanamine
CID 117178828
2-methyl-4-[3-(propylaminomethyl)indol-1-yl]butan-2-ol
CID 79355094
2-[4-chloro-N-methyl-2-(propylaminomethyl)anilino]ethanol
CID 114848634
N-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methyl]heptan-1-amine;hydrochloride
CID 17157722
N-[(4-chloro-2-propan-2-ylsulfanylphenyl)methyl]propan-1-amine
CID 114864462
6-[6-chloro-3-(hydroxymethyl)indol-1-yl]hexan-1-ol
CID 107705771

Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-3-(propylaminomethyl)indol-1-yl]propane-1,2-diol?
The IUPAC name of 3-[6-chloro-3-(propylaminomethyl)indol-1-yl]propane-1,2-diol (CID 82850224) is 3-[6-chloro-3-(propylaminomethyl)indol-1-yl]propane-1,2-diol.
What is the SMILES notation for 3-[6-chloro-3-(propylaminomethyl)indol-1-yl]propane-1,2-diol?
The canonical SMILES for 3-[6-chloro-3-(propylaminomethyl)indol-1-yl]propane-1,2-diol is CCCNCc1cn(CC(O)CO)c2cc(Cl)ccc12.
What is the InChIKey of 3-[6-chloro-3-(propylaminomethyl)indol-1-yl]propane-1,2-diol?
The InChIKey is NBUZCWVHUBSWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-2-5-17-7-11-8-18(9-13(20)10-19)15-6-12(16)3-4-14(11)15/h3-4,6,8,13,17,19-20H,2,5,7,9-10H2,1H3.
What are the key properties of 3-[6-chloro-3-(propylaminomethyl)indol-1-yl]propane-1,2-diol?
3-[6-chloro-3-(propylaminomethyl)indol-1-yl]propane-1,2-diol has a molecular weight of 296.80 g/mol, XLogP of 2.15, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-3-(propylaminomethyl)indol-1-yl]propane-1,2-diol is sourced from PubChem (CID 82850224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).