1-chloro-3-[(3-methyl-1H-indol-7-yl)amino]propan-2-ol

C12H15ClN2O — CID 168636860

IUPAC1-chloro-3-[(3-methyl-1H-indol-7-yl)amino]propan-2-ol
SMILESCc1c[nH]c2c(NCC(O)CCl)cccc12
InChIInChI=1S/C12H15ClN2O/c1-8-6-15-12-10(8)3-2-4-11(12)14-7-9(16)5-13/h2-4,6,9,14-16H,5,7H2,1H3
InChIKeyQPQDHGNPBALOSI-UHFFFAOYSA-N
MW238.72 g/mol
LogP2.49
Rot. Bonds4

About 1-chloro-3-[(3-methyl-1H-indol-7-yl)amino]propan-2-ol

1-chloro-3-[(3-methyl-1H-indol-7-yl)amino]propan-2-ol (PubChem CID 168636860) has the molecular formula C12H15ClN2O and a molecular weight of 238.72 g/mol. Its IUPAC name is 1-chloro-3-[(3-methyl-1H-indol-7-yl)amino]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[(3-methyl-1H-indol-7-yl)amino]propan-2-ol
PubChem CID168636860
Molecular FormulaC12H15ClN2O
Molecular Weight238.72 g/mol
Exact Mass238.09
IUPAC Name1-chloro-3-[(3-methyl-1H-indol-7-yl)amino]propan-2-ol
SMILESCc1c[nH]c2c(NCC(O)CCl)cccc12
InChIInChI=1S/C12H15ClN2O/c1-8-6-15-12-10(8)3-2-4-11(12)14-7-9(16)5-13/h2-4,6,9,14-16H,5,7H2,1H3
InChIKeyQPQDHGNPBALOSI-UHFFFAOYSA-N
XLogP2.49
TPSA48.05 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[(3-methyl-1H-indol-7-yl)amino]propan-2-ol?
The IUPAC name of 1-chloro-3-[(3-methyl-1H-indol-7-yl)amino]propan-2-ol (CID 168636860) is 1-chloro-3-[(3-methyl-1H-indol-7-yl)amino]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[(3-methyl-1H-indol-7-yl)amino]propan-2-ol?
The canonical SMILES for 1-chloro-3-[(3-methyl-1H-indol-7-yl)amino]propan-2-ol is Cc1c[nH]c2c(NCC(O)CCl)cccc12.
What is the InChIKey of 1-chloro-3-[(3-methyl-1H-indol-7-yl)amino]propan-2-ol?
The InChIKey is QPQDHGNPBALOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O/c1-8-6-15-12-10(8)3-2-4-11(12)14-7-9(16)5-13/h2-4,6,9,14-16H,5,7H2,1H3.
What are the key properties of 1-chloro-3-[(3-methyl-1H-indol-7-yl)amino]propan-2-ol?
1-chloro-3-[(3-methyl-1H-indol-7-yl)amino]propan-2-ol has a molecular weight of 238.72 g/mol, XLogP of 2.49, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[(3-methyl-1H-indol-7-yl)amino]propan-2-ol is sourced from PubChem (CID 168636860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).