[(3S)-7,8-dichloro-5-(cyanomethoxy)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]carbamic acid

C14H11Cl2N3O3 — CID 170427872

IUPAC[(3S)-7,8-dichloro-5-(cyanomethoxy)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]carbamic acid
SMILESN#CCOc1cc(Cl)c(Cl)c2c1cc1n2CC[C@@H]1NC(=O)O
InChIInChI=1S/C14H11Cl2N3O3/c15-8-6-11(22-4-2-17)7-5-10-9(18-14(20)21)1-3-19(10)13(7)12(8)16/h5-6,9,18H,1,3-4H2,(H,20,21)/t9-/m0/s1
InChIKeyDCPHHIGXDZYWGJ-VIFPVBQESA-N
MW340.17 g/mol
LogP3.56
Rot. Bonds3

About [(3S)-7,8-dichloro-5-(cyanomethoxy)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]carbamic acid

[(3S)-7,8-dichloro-5-(cyanomethoxy)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]carbamic acid (PubChem CID 170427872) has the molecular formula C14H11Cl2N3O3 and a molecular weight of 340.17 g/mol. Its IUPAC name is [(3S)-7,8-dichloro-5-(cyanomethoxy)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-7,8-dichloro-5-(cyanomethoxy)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]carbamic acid
PubChem CID170427872
Molecular FormulaC14H11Cl2N3O3
Molecular Weight340.17 g/mol
Exact Mass339.02
IUPAC Name[(3S)-7,8-dichloro-5-(cyanomethoxy)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]carbamic acid
SMILESN#CCOc1cc(Cl)c(Cl)c2c1cc1n2CC[C@@H]1NC(=O)O
InChIInChI=1S/C14H11Cl2N3O3/c15-8-6-11(22-4-2-17)7-5-10-9(18-14(20)21)1-3-19(10)13(7)12(8)16/h5-6,9,18H,1,3-4H2,(H,20,21)/t9-/m0/s1
InChIKeyDCPHHIGXDZYWGJ-VIFPVBQESA-N
XLogP3.56
TPSA87.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S)-7,8-dichloro-5-(cyanomethoxy)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]carbamic acid?
The IUPAC name of [(3S)-7,8-dichloro-5-(cyanomethoxy)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]carbamic acid (CID 170427872) is [(3S)-7,8-dichloro-5-(cyanomethoxy)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]carbamic acid.
What is the SMILES notation for [(3S)-7,8-dichloro-5-(cyanomethoxy)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]carbamic acid?
The canonical SMILES for [(3S)-7,8-dichloro-5-(cyanomethoxy)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]carbamic acid is N#CCOc1cc(Cl)c(Cl)c2c1cc1n2CC[C@@H]1NC(=O)O.
What is the InChIKey of [(3S)-7,8-dichloro-5-(cyanomethoxy)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]carbamic acid?
The InChIKey is DCPHHIGXDZYWGJ-VIFPVBQESA-N. The full InChI is InChI=1S/C14H11Cl2N3O3/c15-8-6-11(22-4-2-17)7-5-10-9(18-14(20)21)1-3-19(10)13(7)12(8)16/h5-6,9,18H,1,3-4H2,(H,20,21)/t9-/m0/s1.
What are the key properties of [(3S)-7,8-dichloro-5-(cyanomethoxy)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]carbamic acid?
[(3S)-7,8-dichloro-5-(cyanomethoxy)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]carbamic acid has a molecular weight of 340.17 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-7,8-dichloro-5-(cyanomethoxy)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]carbamic acid is sourced from PubChem (CID 170427872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).