3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropanamide

C16H15ClN2O3 — CID 118254429

IUPAC3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropanamide
SMILESNC(=O)CC(=O)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21
InChIInChI=1S/C16H15ClN2O3/c17-7-9-8-19(15(22)6-14(18)21)12-5-13(20)10-3-1-2-4-11(10)16(9)12/h1-5,9,20H,6-8H2,(H2,18,21)/t9-/m1/s1
InChIKeyKWKXGOSRVJEVMJ-SECBINFHSA-N
MW318.76 g/mol
LogP2.09
Rot. Bonds3

About 3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropanamide

3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropanamide (PubChem CID 118254429) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is 3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropanamide.

Molecular Properties

Compound Name3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropanamide
PubChem CID118254429
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Name3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropanamide
SMILESNC(=O)CC(=O)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21
InChIInChI=1S/C16H15ClN2O3/c17-7-9-8-19(15(22)6-14(18)21)12-5-13(20)10-3-1-2-4-11(10)16(9)12/h1-5,9,20H,6-8H2,(H2,18,21)/t9-/m1/s1
InChIKeyKWKXGOSRVJEVMJ-SECBINFHSA-N
XLogP2.09
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one
CID 59365054
1-(chloromethyl)-N-[3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropyl]-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carboxamide
CID 118265307
[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]phenyl]-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone
CID 118261483
1-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one
CID 154140456
[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]carbamic acid
CID 118129618
[3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-5-iodophenyl]-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone
CID 129102147
[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-5-iodophenyl]-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone
CID 140936944
[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-5-iodophenyl]-[(1S)-5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone
CID 129102143
(5-amino-1H-indol-2-yl)-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone
CID 59365056
[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylpyrrol-2-yl]-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)methanone
CID 138457646
1-[(5S)-5-(chloromethyl)cyclohex-3-en-1-yl]-5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]pentane-1,5-dione
CID 174796978
6-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]pyridine-2-carbaldehyde
CID 139435168

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropanamide?
The IUPAC name of 3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropanamide (CID 118254429) is 3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropanamide.
What is the SMILES notation for 3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropanamide?
The canonical SMILES for 3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropanamide is NC(=O)CC(=O)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21.
What is the InChIKey of 3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropanamide?
The InChIKey is KWKXGOSRVJEVMJ-SECBINFHSA-N. The full InChI is InChI=1S/C16H15ClN2O3/c17-7-9-8-19(15(22)6-14(18)21)12-5-13(20)10-3-1-2-4-11(10)16(9)12/h1-5,9,20H,6-8H2,(H2,18,21)/t9-/m1/s1.
What are the key properties of 3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropanamide?
3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropanamide has a molecular weight of 318.76 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropanamide is sourced from PubChem (CID 118254429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).