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

C18H15Cl2N5O2 — CID 170427005

IUPACN-[(3S)-7,8-dichloro-5-(cyanomethoxy)-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetamide
SMILESCC(=O)N[C@H]1CCn2c1c(-c1cn[nH]c1)c1c(OCC#N)cc(Cl)c(Cl)c12
InChIInChI=1S/C18H15Cl2N5O2/c1-9(26)24-12-2-4-25-17(12)14(10-7-22-23-8-10)15-13(27-5-3-21)6-11(19)16(20)18(15)25/h6-8,12H,2,4-5H2,1H3,(H,22,23)(H,24,26)/t12-/m0/s1
InChIKeyPFXGHMZMYIXSAY-LBPRGKRZSA-N
MW404.26 g/mol
LogP3.82
Rot. Bonds4

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

N-[(3S)-7,8-dichloro-5-(cyanomethoxy)-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetamide (PubChem CID 170427005) has the molecular formula C18H15Cl2N5O2 and a molecular weight of 404.26 g/mol. Its IUPAC name is N-[(3S)-7,8-dichloro-5-(cyanomethoxy)-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S)-7,8-dichloro-5-(cyanomethoxy)-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetamide
PubChem CID170427005
Molecular FormulaC18H15Cl2N5O2
Molecular Weight404.26 g/mol
Exact Mass403.06
IUPAC NameN-[(3S)-7,8-dichloro-5-(cyanomethoxy)-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetamide
SMILESCC(=O)N[C@H]1CCn2c1c(-c1cn[nH]c1)c1c(OCC#N)cc(Cl)c(Cl)c12
InChIInChI=1S/C18H15Cl2N5O2/c1-9(26)24-12-2-4-25-17(12)14(10-7-22-23-8-10)15-13(27-5-3-21)6-11(19)16(20)18(15)25/h6-8,12H,2,4-5H2,1H3,(H,22,23)(H,24,26)/t12-/m0/s1
InChIKeyPFXGHMZMYIXSAY-LBPRGKRZSA-N
XLogP3.82
TPSA95.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

US20230391786, Example 183
CID 170426826
US20230391786, Example 126
CID 170426882
US20230391786, Example 184
CID 170426899
US20230391786, Example 100
CID 170426615
US20230391786, Example 348
CID 170426666
US20230391786, Example 207
CID 170426667
US20230391786, Example 113
CID 170426668
US20230391786, Example 202
CID 170426677
US20230391786, Example 340
CID 170426724
US20230391786, Example 338
CID 170426775
US20230391786, Example 288
CID 170426842
US20230391786, Example 142
CID 170426862

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-7,8-dichloro-5-(cyanomethoxy)-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetamide?
The IUPAC name of N-[(3S)-7,8-dichloro-5-(cyanomethoxy)-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetamide (CID 170427005) is N-[(3S)-7,8-dichloro-5-(cyanomethoxy)-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetamide.
What is the SMILES notation for N-[(3S)-7,8-dichloro-5-(cyanomethoxy)-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetamide?
The canonical SMILES for N-[(3S)-7,8-dichloro-5-(cyanomethoxy)-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetamide is CC(=O)N[C@H]1CCn2c1c(-c1cn[nH]c1)c1c(OCC#N)cc(Cl)c(Cl)c12.
What is the InChIKey of N-[(3S)-7,8-dichloro-5-(cyanomethoxy)-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetamide?
The InChIKey is PFXGHMZMYIXSAY-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H15Cl2N5O2/c1-9(26)24-12-2-4-25-17(12)14(10-7-22-23-8-10)15-13(27-5-3-21)6-11(19)16(20)18(15)25/h6-8,12H,2,4-5H2,1H3,(H,22,23)(H,24,26)/t12-/m0/s1.
What are the key properties of N-[(3S)-7,8-dichloro-5-(cyanomethoxy)-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetamide?
N-[(3S)-7,8-dichloro-5-(cyanomethoxy)-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetamide has a molecular weight of 404.26 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-7,8-dichloro-5-(cyanomethoxy)-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetamide is sourced from PubChem (CID 170427005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).