2-amino-2-[7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

C24H23ClN6O3 — CID 145141305

IUPAC2-amino-2-[7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCc1ccc2c(c1)c(C(N)C(=O)O)c1n2CC(NC(=O)c2ccc(-n3cnnc3)cc2Cl)CC1
InChIInChI=1S/C24H23ClN6O3/c1-13-2-6-19-17(8-13)21(22(26)24(33)34)20-7-3-14(10-31(19)20)29-23(32)16-5-4-15(9-18(16)25)30-11-27-28-12-30/h2,4-6,8-9,11-12,14,22H,3,7,10,26H2,1H3,(H,29,32)(H,33,34)
InChIKeyFSGRDTQVEIYFMH-UHFFFAOYSA-N
MW478.94 g/mol
LogP3.01
Rot. Bonds5

About 2-amino-2-[7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

2-amino-2-[7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 145141305) has the molecular formula C24H23ClN6O3 and a molecular weight of 478.94 g/mol. Its IUPAC name is 2-amino-2-[7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

Compound Name2-amino-2-[7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
PubChem CID145141305
Molecular FormulaC24H23ClN6O3
Molecular Weight478.94 g/mol
Exact Mass478.15
IUPAC Name2-amino-2-[7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCc1ccc2c(c1)c(C(N)C(=O)O)c1n2CC(NC(=O)c2ccc(-n3cnnc3)cc2Cl)CC1
InChIInChI=1S/C24H23ClN6O3/c1-13-2-6-19-17(8-13)21(22(26)24(33)34)20-7-3-14(10-31(19)20)29-23(32)16-5-4-15(9-18(16)25)30-11-27-28-12-30/h2,4-6,8-9,11-12,14,22H,3,7,10,26H2,1H3,(H,29,32)(H,33,34)
InChIKeyFSGRDTQVEIYFMH-UHFFFAOYSA-N
XLogP3.01
TPSA128.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.94
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The IUPAC name of 2-amino-2-[7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (CID 145141305) is 2-amino-2-[7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.
What is the SMILES notation for 2-amino-2-[7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The canonical SMILES for 2-amino-2-[7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is Cc1ccc2c(c1)c(C(N)C(=O)O)c1n2CC(NC(=O)c2ccc(-n3cnnc3)cc2Cl)CC1.
What is the InChIKey of 2-amino-2-[7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The InChIKey is FSGRDTQVEIYFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O3/c1-13-2-6-19-17(8-13)21(22(26)24(33)34)20-7-3-14(10-31(19)20)29-23(32)16-5-4-15(9-18(16)25)30-11-27-28-12-30/h2,4-6,8-9,11-12,14,22H,3,7,10,26H2,1H3,(H,29,32)(H,33,34).
What are the key properties of 2-amino-2-[7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
2-amino-2-[7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 478.94 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 145141305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).