benzene;3-[2-methyl-7-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]propanoic acid

C31H31N5O3 — CID 145141314

IUPACbenzene;3-[2-methyl-7-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]propanoic acid
SMILESCc1ccc2c(c1)c(CCC(=O)O)c1n2CC(NC(=O)c2ccc(-n3cnnc3)cc2)CC1.c1ccccc1
InChIInChI=1S/C25H25N5O3.C6H6/c1-16-2-9-23-21(12-16)20(8-11-24(31)32)22-10-5-18(13-30(22)23)28-25(33)17-3-6-19(7-4-17)29-14-26-27-15-29;1-2-4-6-5-3-1/h2-4,6-7,9,12,14-15,18H,5,8,10-11,13H2,1H3,(H,28,33)(H,31,32);1-6H
InChIKeyDOHKAEANRSRYCS-UHFFFAOYSA-N
MW521.62 g/mol
LogP4.98
Rot. Bonds6

About benzene;3-[2-methyl-7-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]propanoic acid

benzene;3-[2-methyl-7-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]propanoic acid (PubChem CID 145141314) has the molecular formula C31H31N5O3 and a molecular weight of 521.62 g/mol. Its IUPAC name is benzene;3-[2-methyl-7-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]propanoic acid.

Molecular Properties

Compound Namebenzene;3-[2-methyl-7-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]propanoic acid
PubChem CID145141314
Molecular FormulaC31H31N5O3
Molecular Weight521.62 g/mol
Exact Mass521.24
IUPAC Namebenzene;3-[2-methyl-7-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]propanoic acid
SMILESCc1ccc2c(c1)c(CCC(=O)O)c1n2CC(NC(=O)c2ccc(-n3cnnc3)cc2)CC1.c1ccccc1
InChIInChI=1S/C25H25N5O3.C6H6/c1-16-2-9-23-21(12-16)20(8-11-24(31)32)22-10-5-18(13-30(22)23)28-25(33)17-3-6-19(7-4-17)29-14-26-27-15-29;1-2-4-6-5-3-1/h2-4,6-7,9,12,14-15,18H,5,8,10-11,13H2,1H3,(H,28,33)(H,31,32);1-6H
InChIKeyDOHKAEANRSRYCS-UHFFFAOYSA-N
XLogP4.98
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 benzene;3-[2-methyl-7-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]propanoic acid?
The IUPAC name of benzene;3-[2-methyl-7-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]propanoic acid (CID 145141314) is benzene;3-[2-methyl-7-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]propanoic acid.
What is the SMILES notation for benzene;3-[2-methyl-7-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]propanoic acid?
The canonical SMILES for benzene;3-[2-methyl-7-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]propanoic acid is Cc1ccc2c(c1)c(CCC(=O)O)c1n2CC(NC(=O)c2ccc(-n3cnnc3)cc2)CC1.c1ccccc1.
What is the InChIKey of benzene;3-[2-methyl-7-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]propanoic acid?
The InChIKey is DOHKAEANRSRYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3.C6H6/c1-16-2-9-23-21(12-16)20(8-11-24(31)32)22-10-5-18(13-30(22)23)28-25(33)17-3-6-19(7-4-17)29-14-26-27-15-29;1-2-4-6-5-3-1/h2-4,6-7,9,12,14-15,18H,5,8,10-11,13H2,1H3,(H,28,33)(H,31,32);1-6H.
What are the key properties of benzene;3-[2-methyl-7-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]propanoic acid?
benzene;3-[2-methyl-7-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]propanoic acid has a molecular weight of 521.62 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;3-[2-methyl-7-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]propanoic acid is sourced from PubChem (CID 145141314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).