N-[(3R)-7,8-dichloro-5-(cyanomethoxy)-4-[1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetamide

C23H23Cl2N5O3 — CID 170426791

IUPACN-[(3R)-7,8-dichloro-5-(cyanomethoxy)-4-[1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CCn2c1c(-c1cnn(C3CCCCO3)c1)c1c(OCC#N)cc(Cl)c(Cl)c12
InChIInChI=1S/C23H23Cl2N5O3/c1-13(31)28-16-5-7-29-22(16)19(14-11-27-30(12-14)18-4-2-3-8-33-18)20-17(32-9-6-26)10-15(24)21(25)23(20)29/h10-12,16,18H,2-5,7-9H2,1H3,(H,28,31)/t16-,18?/m1/s1
InChIKeyDIBXCOLFCLBCQM-PYUWXLGESA-N
MW488.38 g/mol
LogP4.99
Rot. Bonds5

About N-[(3R)-7,8-dichloro-5-(cyanomethoxy)-4-[1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetamide

N-[(3R)-7,8-dichloro-5-(cyanomethoxy)-4-[1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetamide (PubChem CID 170426791) has the molecular formula C23H23Cl2N5O3 and a molecular weight of 488.38 g/mol. Its IUPAC name is N-[(3R)-7,8-dichloro-5-(cyanomethoxy)-4-[1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R)-7,8-dichloro-5-(cyanomethoxy)-4-[1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetamide
PubChem CID170426791
Molecular FormulaC23H23Cl2N5O3
Molecular Weight488.38 g/mol
Exact Mass487.12
IUPAC NameN-[(3R)-7,8-dichloro-5-(cyanomethoxy)-4-[1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CCn2c1c(-c1cnn(C3CCCCO3)c1)c1c(OCC#N)cc(Cl)c(Cl)c12
InChIInChI=1S/C23H23Cl2N5O3/c1-13(31)28-16-5-7-29-22(16)19(14-11-27-30(12-14)18-4-2-3-8-33-18)20-17(32-9-6-26)10-15(24)21(25)23(20)29/h10-12,16,18H,2-5,7-9H2,1H3,(H,28,31)/t16-,18?/m1/s1
InChIKeyDIBXCOLFCLBCQM-PYUWXLGESA-N
XLogP4.99
TPSA94.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.38
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-7,8-dichloro-5-(cyanomethoxy)-4-[1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetamide?
The IUPAC name of N-[(3R)-7,8-dichloro-5-(cyanomethoxy)-4-[1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetamide (CID 170426791) is N-[(3R)-7,8-dichloro-5-(cyanomethoxy)-4-[1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetamide.
What is the SMILES notation for N-[(3R)-7,8-dichloro-5-(cyanomethoxy)-4-[1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetamide?
The canonical SMILES for N-[(3R)-7,8-dichloro-5-(cyanomethoxy)-4-[1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetamide is CC(=O)N[C@@H]1CCn2c1c(-c1cnn(C3CCCCO3)c1)c1c(OCC#N)cc(Cl)c(Cl)c12.
What is the InChIKey of N-[(3R)-7,8-dichloro-5-(cyanomethoxy)-4-[1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetamide?
The InChIKey is DIBXCOLFCLBCQM-PYUWXLGESA-N. The full InChI is InChI=1S/C23H23Cl2N5O3/c1-13(31)28-16-5-7-29-22(16)19(14-11-27-30(12-14)18-4-2-3-8-33-18)20-17(32-9-6-26)10-15(24)21(25)23(20)29/h10-12,16,18H,2-5,7-9H2,1H3,(H,28,31)/t16-,18?/m1/s1.
What are the key properties of N-[(3R)-7,8-dichloro-5-(cyanomethoxy)-4-[1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetamide?
N-[(3R)-7,8-dichloro-5-(cyanomethoxy)-4-[1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetamide has a molecular weight of 488.38 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-7,8-dichloro-5-(cyanomethoxy)-4-[1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetamide is sourced from PubChem (CID 170426791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).