2-amino-1-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one

C16H15ClN2O2 — CID 59365054

IUPAC2-amino-1-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one
SMILESC=C(N)C(=O)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21
InChIInChI=1S/C16H15ClN2O2/c1-9(18)16(21)19-8-10(7-17)15-12-5-3-2-4-11(12)14(20)6-13(15)19/h2-6,10,20H,1,7-8,18H2/t10-/m1/s1
InChIKeyPZVUUGNENAWHSA-SNVBAGLBSA-N
MW302.76 g/mol
LogP2.69
Rot. Bonds2

About 2-amino-1-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one

2-amino-1-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one (PubChem CID 59365054) has the molecular formula C16H15ClN2O2 and a molecular weight of 302.76 g/mol. Its IUPAC name is 2-amino-1-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-amino-1-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one
PubChem CID59365054
Molecular FormulaC16H15ClN2O2
Molecular Weight302.76 g/mol
Exact Mass302.08
IUPAC Name2-amino-1-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one
SMILESC=C(N)C(=O)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21
InChIInChI=1S/C16H15ClN2O2/c1-9(18)16(21)19-8-10(7-17)15-12-5-3-2-4-11(12)14(20)6-13(15)19/h2-6,10,20H,1,7-8,18H2/t10-/m1/s1
InChIKeyPZVUUGNENAWHSA-SNVBAGLBSA-N
XLogP2.69
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one?
The IUPAC name of 2-amino-1-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one (CID 59365054) is 2-amino-1-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one.
What is the SMILES notation for 2-amino-1-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one?
The canonical SMILES for 2-amino-1-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one is C=C(N)C(=O)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21.
What is the InChIKey of 2-amino-1-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one?
The InChIKey is PZVUUGNENAWHSA-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H15ClN2O2/c1-9(18)16(21)19-8-10(7-17)15-12-5-3-2-4-11(12)14(20)6-13(15)19/h2-6,10,20H,1,7-8,18H2/t10-/m1/s1.
What are the key properties of 2-amino-1-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one?
2-amino-1-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one has a molecular weight of 302.76 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one is sourced from PubChem (CID 59365054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).