[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(4-methoxyphenyl)-1H-indol-5-yl]methanone

C30H25ClN2O3 — CID 58408554

IUPAC[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(4-methoxyphenyl)-1H-indol-5-yl]methanone
SMILESCOc1ccc(-c2cc3cc(C(=O)N4C[C@@H](CCl)c5c4cc(O)c4cccc(C)c54)ccc3[nH]2)cc1
InChIInChI=1S/C30H25ClN2O3/c1-17-4-3-5-23-27(34)14-26-29(28(17)23)21(15-31)16-33(26)30(35)19-8-11-24-20(12-19)13-25(32-24)18-6-9-22(36-2)10-7-18/h3-14,21,32,34H,15-16H2,1-2H3/t21-/m1/s1
InChIKeyGLCHNCOLNLTNLU-OAQYLSRUSA-N
MW496.99 g/mol
LogP6.99
Rot. Bonds4

About [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(4-methoxyphenyl)-1H-indol-5-yl]methanone

[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(4-methoxyphenyl)-1H-indol-5-yl]methanone (PubChem CID 58408554) has the molecular formula C30H25ClN2O3 and a molecular weight of 496.99 g/mol. Its IUPAC name is [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(4-methoxyphenyl)-1H-indol-5-yl]methanone.

Molecular Properties

Compound Name[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(4-methoxyphenyl)-1H-indol-5-yl]methanone
PubChem CID58408554
Molecular FormulaC30H25ClN2O3
Molecular Weight496.99 g/mol
Exact Mass496.16
IUPAC Name[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(4-methoxyphenyl)-1H-indol-5-yl]methanone
SMILESCOc1ccc(-c2cc3cc(C(=O)N4C[C@@H](CCl)c5c4cc(O)c4cccc(C)c54)ccc3[nH]2)cc1
InChIInChI=1S/C30H25ClN2O3/c1-17-4-3-5-23-27(34)14-26-29(28(17)23)21(15-31)16-33(26)30(35)19-8-11-24-20(12-19)13-25(32-24)18-6-9-22(36-2)10-7-18/h3-14,21,32,34H,15-16H2,1-2H3/t21-/m1/s1
InChIKeyGLCHNCOLNLTNLU-OAQYLSRUSA-N
XLogP6.99
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.99
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(4-methoxyphenyl)-1H-indol-5-yl]methanone?
The IUPAC name of [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(4-methoxyphenyl)-1H-indol-5-yl]methanone (CID 58408554) is [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(4-methoxyphenyl)-1H-indol-5-yl]methanone.
What is the SMILES notation for [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(4-methoxyphenyl)-1H-indol-5-yl]methanone?
The canonical SMILES for [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(4-methoxyphenyl)-1H-indol-5-yl]methanone is COc1ccc(-c2cc3cc(C(=O)N4C[C@@H](CCl)c5c4cc(O)c4cccc(C)c54)ccc3[nH]2)cc1.
What is the InChIKey of [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(4-methoxyphenyl)-1H-indol-5-yl]methanone?
The InChIKey is GLCHNCOLNLTNLU-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H25ClN2O3/c1-17-4-3-5-23-27(34)14-26-29(28(17)23)21(15-31)16-33(26)30(35)19-8-11-24-20(12-19)13-25(32-24)18-6-9-22(36-2)10-7-18/h3-14,21,32,34H,15-16H2,1-2H3/t21-/m1/s1.
What are the key properties of [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(4-methoxyphenyl)-1H-indol-5-yl]methanone?
[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(4-methoxyphenyl)-1H-indol-5-yl]methanone has a molecular weight of 496.99 g/mol, XLogP of 6.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(4-methoxyphenyl)-1H-indol-5-yl]methanone is sourced from PubChem (CID 58408554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).