[3-chloro-11-[2-(methylamino)ethyl]-6H-isoindolo[2,1-a]indol-2-yl]sulfamic acid

C18H18ClN3O3S — CID 68568529

IUPAC[3-chloro-11-[2-(methylamino)ethyl]-6H-isoindolo[2,1-a]indol-2-yl]sulfamic acid
SMILESCNCCc1c2n(c3cc(Cl)c(NS(=O)(=O)O)cc13)Cc1ccccc1-2
InChIInChI=1S/C18H18ClN3O3S/c1-20-7-6-13-14-8-16(21-26(23,24)25)15(19)9-17(14)22-10-11-4-2-3-5-12(11)18(13)22/h2-5,8-9,20-21H,6-7,10H2,1H3,(H,23,24,25)
InChIKeyGFNBVMUHMHFHTR-UHFFFAOYSA-N
MW391.88 g/mol
LogP3.30
Rot. Bonds5

About [3-chloro-11-[2-(methylamino)ethyl]-6H-isoindolo[2,1-a]indol-2-yl]sulfamic acid

[3-chloro-11-[2-(methylamino)ethyl]-6H-isoindolo[2,1-a]indol-2-yl]sulfamic acid (PubChem CID 68568529) has the molecular formula C18H18ClN3O3S and a molecular weight of 391.88 g/mol. Its IUPAC name is [3-chloro-11-[2-(methylamino)ethyl]-6H-isoindolo[2,1-a]indol-2-yl]sulfamic acid.

Molecular Properties

Compound Name[3-chloro-11-[2-(methylamino)ethyl]-6H-isoindolo[2,1-a]indol-2-yl]sulfamic acid
PubChem CID68568529
Molecular FormulaC18H18ClN3O3S
Molecular Weight391.88 g/mol
Exact Mass391.08
IUPAC Name[3-chloro-11-[2-(methylamino)ethyl]-6H-isoindolo[2,1-a]indol-2-yl]sulfamic acid
SMILESCNCCc1c2n(c3cc(Cl)c(NS(=O)(=O)O)cc13)Cc1ccccc1-2
InChIInChI=1S/C18H18ClN3O3S/c1-20-7-6-13-14-8-16(21-26(23,24)25)15(19)9-17(14)22-10-11-4-2-3-5-12(11)18(13)22/h2-5,8-9,20-21H,6-7,10H2,1H3,(H,23,24,25)
InChIKeyGFNBVMUHMHFHTR-UHFFFAOYSA-N
XLogP3.30
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-11-[2-(methylamino)ethyl]-6H-isoindolo[2,1-a]indol-2-yl]sulfamic acid?
The IUPAC name of [3-chloro-11-[2-(methylamino)ethyl]-6H-isoindolo[2,1-a]indol-2-yl]sulfamic acid (CID 68568529) is [3-chloro-11-[2-(methylamino)ethyl]-6H-isoindolo[2,1-a]indol-2-yl]sulfamic acid.
What is the SMILES notation for [3-chloro-11-[2-(methylamino)ethyl]-6H-isoindolo[2,1-a]indol-2-yl]sulfamic acid?
The canonical SMILES for [3-chloro-11-[2-(methylamino)ethyl]-6H-isoindolo[2,1-a]indol-2-yl]sulfamic acid is CNCCc1c2n(c3cc(Cl)c(NS(=O)(=O)O)cc13)Cc1ccccc1-2.
What is the InChIKey of [3-chloro-11-[2-(methylamino)ethyl]-6H-isoindolo[2,1-a]indol-2-yl]sulfamic acid?
The InChIKey is GFNBVMUHMHFHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3S/c1-20-7-6-13-14-8-16(21-26(23,24)25)15(19)9-17(14)22-10-11-4-2-3-5-12(11)18(13)22/h2-5,8-9,20-21H,6-7,10H2,1H3,(H,23,24,25).
What are the key properties of [3-chloro-11-[2-(methylamino)ethyl]-6H-isoindolo[2,1-a]indol-2-yl]sulfamic acid?
[3-chloro-11-[2-(methylamino)ethyl]-6H-isoindolo[2,1-a]indol-2-yl]sulfamic acid has a molecular weight of 391.88 g/mol, XLogP of 3.30, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-11-[2-(methylamino)ethyl]-6H-isoindolo[2,1-a]indol-2-yl]sulfamic acid is sourced from PubChem (CID 68568529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).