[5-amino-1-(chloromethyl)-7-methylsulfonyl-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone

C26H26ClN3O6S — CID 11512252

IUPAC[5-amino-1-(chloromethyl)-7-methylsulfonyl-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
SMILESCOc1cc2cc(C(=O)N3CC(CCl)c4c3cc(N)c3cc(S(C)(=O)=O)ccc43)[nH]c2c(OC)c1OC
InChIInChI=1S/C26H26ClN3O6S/c1-34-21-8-13-7-19(29-23(13)25(36-3)24(21)35-2)26(31)30-12-14(11-27)22-16-6-5-15(37(4,32)33)9-17(16)18(28)10-20(22)30/h5-10,14,29H,11-12,28H2,1-4H3
InChIKeyJNEFRXUIQUVTEG-UHFFFAOYSA-N
MW544.03 g/mol
LogP4.32
Rot. Bonds6

About [5-amino-1-(chloromethyl)-7-methylsulfonyl-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone

[5-amino-1-(chloromethyl)-7-methylsulfonyl-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone (PubChem CID 11512252) has the molecular formula C26H26ClN3O6S and a molecular weight of 544.03 g/mol. Its IUPAC name is [5-amino-1-(chloromethyl)-7-methylsulfonyl-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[5-amino-1-(chloromethyl)-7-methylsulfonyl-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
PubChem CID11512252
Molecular FormulaC26H26ClN3O6S
Molecular Weight544.03 g/mol
Exact Mass543.12
IUPAC Name[5-amino-1-(chloromethyl)-7-methylsulfonyl-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
SMILESCOc1cc2cc(C(=O)N3CC(CCl)c4c3cc(N)c3cc(S(C)(=O)=O)ccc43)[nH]c2c(OC)c1OC
InChIInChI=1S/C26H26ClN3O6S/c1-34-21-8-13-7-19(29-23(13)25(36-3)24(21)35-2)26(31)30-12-14(11-27)22-16-6-5-15(37(4,32)33)9-17(16)18(28)10-20(22)30/h5-10,14,29H,11-12,28H2,1-4H3
InChIKeyJNEFRXUIQUVTEG-UHFFFAOYSA-N
XLogP4.32
TPSA123.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.03
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-amino-1-(chloromethyl)-7-methylsulfonyl-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone?
The IUPAC name of [5-amino-1-(chloromethyl)-7-methylsulfonyl-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone (CID 11512252) is [5-amino-1-(chloromethyl)-7-methylsulfonyl-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone.
What is the SMILES notation for [5-amino-1-(chloromethyl)-7-methylsulfonyl-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone?
The canonical SMILES for [5-amino-1-(chloromethyl)-7-methylsulfonyl-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone is COc1cc2cc(C(=O)N3CC(CCl)c4c3cc(N)c3cc(S(C)(=O)=O)ccc43)[nH]c2c(OC)c1OC.
What is the InChIKey of [5-amino-1-(chloromethyl)-7-methylsulfonyl-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone?
The InChIKey is JNEFRXUIQUVTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O6S/c1-34-21-8-13-7-19(29-23(13)25(36-3)24(21)35-2)26(31)30-12-14(11-27)22-16-6-5-15(37(4,32)33)9-17(16)18(28)10-20(22)30/h5-10,14,29H,11-12,28H2,1-4H3.
What are the key properties of [5-amino-1-(chloromethyl)-7-methylsulfonyl-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone?
[5-amino-1-(chloromethyl)-7-methylsulfonyl-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone has a molecular weight of 544.03 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-(chloromethyl)-7-methylsulfonyl-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone is sourced from PubChem (CID 11512252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).