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

C16H15Cl2N5O — CID 170427290

IUPACN-[(2S)-5-amino-7,8-dichloro-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-2-yl]acetamide
SMILESCC(=O)N[C@H]1Cc2c(-c3cn[nH]c3)c3c(N)cc(Cl)c(Cl)c3n2C1
InChIInChI=1S/C16H15Cl2N5O/c1-7(24)22-9-2-12-13(8-4-20-21-5-8)14-11(19)3-10(17)15(18)16(14)23(12)6-9/h3-5,9H,2,6,19H2,1H3,(H,20,21)(H,22,24)/t9-/m0/s1
InChIKeyUPKJHCJHJWYTTC-VIFPVBQESA-N
MW364.24 g/mol
LogP2.98
Rot. Bonds2

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

N-[(2S)-5-amino-7,8-dichloro-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-2-yl]acetamide (PubChem CID 170427290) has the molecular formula C16H15Cl2N5O and a molecular weight of 364.24 g/mol. Its IUPAC name is N-[(2S)-5-amino-7,8-dichloro-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-5-amino-7,8-dichloro-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-2-yl]acetamide
PubChem CID170427290
Molecular FormulaC16H15Cl2N5O
Molecular Weight364.24 g/mol
Exact Mass363.07
IUPAC NameN-[(2S)-5-amino-7,8-dichloro-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-2-yl]acetamide
SMILESCC(=O)N[C@H]1Cc2c(-c3cn[nH]c3)c3c(N)cc(Cl)c(Cl)c3n2C1
InChIInChI=1S/C16H15Cl2N5O/c1-7(24)22-9-2-12-13(8-4-20-21-5-8)14-11(19)3-10(17)15(18)16(14)23(12)6-9/h3-5,9H,2,6,19H2,1H3,(H,20,21)(H,22,24)/t9-/m0/s1
InChIKeyUPKJHCJHJWYTTC-VIFPVBQESA-N
XLogP2.98
TPSA88.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

US20230391786, Example 274
CID 170426644
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CID 170426687
US20230391786, Example 276
CID 170426803
US20230391786, Example 123
CID 170426818
US20230391786, Example 256
CID 170426856
US20230391786, Example 272
CID 170426886
US20230391786, Example 251
CID 170427009
US20230391786, Example 275
CID 170427041
US20230391786, Example 122
CID 170427066
US20230391786, Example 263
CID 170427235
US20230391786, Example 208
CID 170427473
US20230391786, Example 171
CID 170427560

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-amino-7,8-dichloro-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-2-yl]acetamide?
The IUPAC name of N-[(2S)-5-amino-7,8-dichloro-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-2-yl]acetamide (CID 170427290) is N-[(2S)-5-amino-7,8-dichloro-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-5-amino-7,8-dichloro-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-2-yl]acetamide?
The canonical SMILES for N-[(2S)-5-amino-7,8-dichloro-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-2-yl]acetamide is CC(=O)N[C@H]1Cc2c(-c3cn[nH]c3)c3c(N)cc(Cl)c(Cl)c3n2C1.
What is the InChIKey of N-[(2S)-5-amino-7,8-dichloro-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-2-yl]acetamide?
The InChIKey is UPKJHCJHJWYTTC-VIFPVBQESA-N. The full InChI is InChI=1S/C16H15Cl2N5O/c1-7(24)22-9-2-12-13(8-4-20-21-5-8)14-11(19)3-10(17)15(18)16(14)23(12)6-9/h3-5,9H,2,6,19H2,1H3,(H,20,21)(H,22,24)/t9-/m0/s1.
What are the key properties of N-[(2S)-5-amino-7,8-dichloro-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-2-yl]acetamide?
N-[(2S)-5-amino-7,8-dichloro-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-2-yl]acetamide has a molecular weight of 364.24 g/mol, XLogP of 2.98, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-amino-7,8-dichloro-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-2-yl]acetamide is sourced from PubChem (CID 170427290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).