[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-(6-nitro-1H-indol-2-yl)methanone

C22H16ClN3O4 — CID 11373546

IUPAC[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-(6-nitro-1H-indol-2-yl)methanone
SMILESO=C(c1cc2ccc([N+](=O)[O-])cc2[nH]1)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21
InChIInChI=1S/C22H16ClN3O4/c23-10-13-11-25(19-9-20(27)15-3-1-2-4-16(15)21(13)19)22(28)18-7-12-5-6-14(26(29)30)8-17(12)24-18/h1-9,13,24,27H,10-11H2/t13-/m1/s1
InChIKeyHWNQBYCLPFOARB-CYBMUJFWSA-N
MW421.84 g/mol
LogP4.92
Rot. Bonds3

About [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-(6-nitro-1H-indol-2-yl)methanone

[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-(6-nitro-1H-indol-2-yl)methanone (PubChem CID 11373546) has the molecular formula C22H16ClN3O4 and a molecular weight of 421.84 g/mol. Its IUPAC name is [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-(6-nitro-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-(6-nitro-1H-indol-2-yl)methanone
PubChem CID11373546
Molecular FormulaC22H16ClN3O4
Molecular Weight421.84 g/mol
Exact Mass421.08
IUPAC Name[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-(6-nitro-1H-indol-2-yl)methanone
SMILESO=C(c1cc2ccc([N+](=O)[O-])cc2[nH]1)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21
InChIInChI=1S/C22H16ClN3O4/c23-10-13-11-25(19-9-20(27)15-3-1-2-4-16(15)21(13)19)22(28)18-7-12-5-6-14(26(29)30)8-17(12)24-18/h1-9,13,24,27H,10-11H2/t13-/m1/s1
InChIKeyHWNQBYCLPFOARB-CYBMUJFWSA-N
XLogP4.92
TPSA99.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.84
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5-amino-1H-indol-2-yl)-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone
CID 59365056
N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-6-yl]-2-(dimethylamino)acetamide
CID 138911394
N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]acetamide
CID 10741465
N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-fluoro-1H-indole-2-carboxamide
CID 11757356
4-acetyl-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]benzamide
CID 89058760
2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-3H-pyrano[3,2-e]indol-7-one
CID 71495010
[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
N-[1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl]-N-[(4-nitrophenyl)methyl]carbamate
CID 71431350
ethane;methyl (8S)-8-(chloromethyl)-4-hydroxy-2-methyl-6-(5-nitro-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
CID 142190468
tert-butyl N-[2-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamate
CID 11146708
[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]indol-3-yl]-3-oxopropanamide
CID 118254429

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-(6-nitro-1H-indol-2-yl)methanone?
The IUPAC name of [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-(6-nitro-1H-indol-2-yl)methanone (CID 11373546) is [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-(6-nitro-1H-indol-2-yl)methanone.
What is the SMILES notation for [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-(6-nitro-1H-indol-2-yl)methanone?
The canonical SMILES for [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-(6-nitro-1H-indol-2-yl)methanone is O=C(c1cc2ccc([N+](=O)[O-])cc2[nH]1)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21.
What is the InChIKey of [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-(6-nitro-1H-indol-2-yl)methanone?
The InChIKey is HWNQBYCLPFOARB-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H16ClN3O4/c23-10-13-11-25(19-9-20(27)15-3-1-2-4-16(15)21(13)19)22(28)18-7-12-5-6-14(26(29)30)8-17(12)24-18/h1-9,13,24,27H,10-11H2/t13-/m1/s1.
What are the key properties of [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-(6-nitro-1H-indol-2-yl)methanone?
[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-(6-nitro-1H-indol-2-yl)methanone has a molecular weight of 421.84 g/mol, XLogP of 4.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-(6-nitro-1H-indol-2-yl)methanone is sourced from PubChem (CID 11373546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).