benzene;7-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indole-10-carboxamide

C29H26Cl2N6O2 — CID 145141445

IUPACbenzene;7-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indole-10-carboxamide
SMILESCc1ccc2c(c1)c(C(N)=O)c1n2CC(NC(=O)c2c(Cl)cc(-n3cnnc3)cc2Cl)CC1.c1ccccc1
InChIInChI=1S/C23H20Cl2N6O2.C6H6/c1-12-2-4-18-15(6-12)20(22(26)32)19-5-3-13(9-31(18)19)29-23(33)21-16(24)7-14(8-17(21)25)30-10-27-28-11-30;1-2-4-6-5-3-1/h2,4,6-8,10-11,13H,3,5,9H2,1H3,(H2,26,32)(H,29,33);1-6H
InChIKeyAFXDFTDALHNFQM-UHFFFAOYSA-N
MW561.47 g/mol
LogP5.37
Rot. Bonds4

About benzene;7-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indole-10-carboxamide

benzene;7-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indole-10-carboxamide (PubChem CID 145141445) has the molecular formula C29H26Cl2N6O2 and a molecular weight of 561.47 g/mol. Its IUPAC name is benzene;7-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indole-10-carboxamide.

Molecular Properties

Compound Namebenzene;7-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indole-10-carboxamide
PubChem CID145141445
Molecular FormulaC29H26Cl2N6O2
Molecular Weight561.47 g/mol
Exact Mass560.15
IUPAC Namebenzene;7-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indole-10-carboxamide
SMILESCc1ccc2c(c1)c(C(N)=O)c1n2CC(NC(=O)c2c(Cl)cc(-n3cnnc3)cc2Cl)CC1.c1ccccc1
InChIInChI=1S/C23H20Cl2N6O2.C6H6/c1-12-2-4-18-15(6-12)20(22(26)32)19-5-3-13(9-31(18)19)29-23(33)21-16(24)7-14(8-17(21)25)30-10-27-28-11-30;1-2-4-6-5-3-1/h2,4,6-8,10-11,13H,3,5,9H2,1H3,(H2,26,32)(H,29,33);1-6H
InChIKeyAFXDFTDALHNFQM-UHFFFAOYSA-N
XLogP5.37
TPSA107.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.47
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzene;7-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indole-10-carboxamide?
The IUPAC name of benzene;7-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indole-10-carboxamide (CID 145141445) is benzene;7-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indole-10-carboxamide.
What is the SMILES notation for benzene;7-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indole-10-carboxamide?
The canonical SMILES for benzene;7-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indole-10-carboxamide is Cc1ccc2c(c1)c(C(N)=O)c1n2CC(NC(=O)c2c(Cl)cc(-n3cnnc3)cc2Cl)CC1.c1ccccc1.
What is the InChIKey of benzene;7-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indole-10-carboxamide?
The InChIKey is AFXDFTDALHNFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N6O2.C6H6/c1-12-2-4-18-15(6-12)20(22(26)32)19-5-3-13(9-31(18)19)29-23(33)21-16(24)7-14(8-17(21)25)30-10-27-28-11-30;1-2-4-6-5-3-1/h2,4,6-8,10-11,13H,3,5,9H2,1H3,(H2,26,32)(H,29,33);1-6H.
What are the key properties of benzene;7-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indole-10-carboxamide?
benzene;7-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indole-10-carboxamide has a molecular weight of 561.47 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;7-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indole-10-carboxamide is sourced from PubChem (CID 145141445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).