2,6-dichloro-N-[(7S)-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide

C28H23Cl2N5O — CID 122193890

IUPAC2,6-dichloro-N-[(7S)-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide
SMILESCc1ccc2c(c1)cc1n2C[C@@](NC(=O)c2c(Cl)cc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1
InChIInChI=1S/C28H23Cl2N5O/c1-18-7-8-25-19(11-18)12-21-9-10-28(15-35(21)25,20-5-3-2-4-6-20)33-27(36)26-23(29)13-22(14-24(26)30)34-16-31-32-17-34/h2-8,11-14,16-17H,9-10,15H2,1H3,(H,33,36)/t28-/m1/s1
InChIKeyDAMMZTUDSVIXKV-MUUNZHRXSA-N
MW516.43 g/mol
LogP6.11
Rot. Bonds4

About 2,6-dichloro-N-[(7S)-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide

2,6-dichloro-N-[(7S)-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide (PubChem CID 122193890) has the molecular formula C28H23Cl2N5O and a molecular weight of 516.43 g/mol. Its IUPAC name is 2,6-dichloro-N-[(7S)-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[(7S)-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide
PubChem CID122193890
Molecular FormulaC28H23Cl2N5O
Molecular Weight516.43 g/mol
Exact Mass515.13
IUPAC Name2,6-dichloro-N-[(7S)-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide
SMILESCc1ccc2c(c1)cc1n2C[C@@](NC(=O)c2c(Cl)cc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1
InChIInChI=1S/C28H23Cl2N5O/c1-18-7-8-25-19(11-18)12-21-9-10-28(15-35(21)25,20-5-3-2-4-6-20)33-27(36)26-23(29)13-22(14-24(26)30)34-16-31-32-17-34/h2-8,11-14,16-17H,9-10,15H2,1H3,(H,33,36)/t28-/m1/s1
InChIKeyDAMMZTUDSVIXKV-MUUNZHRXSA-N
XLogP6.11
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.43
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,6-dichloro-N-[(7S)-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[(7S)-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of 2,6-dichloro-N-[(7S)-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide (CID 122193890) is 2,6-dichloro-N-[(7S)-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for 2,6-dichloro-N-[(7S)-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for 2,6-dichloro-N-[(7S)-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide is Cc1ccc2c(c1)cc1n2C[C@@](NC(=O)c2c(Cl)cc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1.
What is the InChIKey of 2,6-dichloro-N-[(7S)-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is DAMMZTUDSVIXKV-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H23Cl2N5O/c1-18-7-8-25-19(11-18)12-21-9-10-28(15-35(21)25,20-5-3-2-4-6-20)33-27(36)26-23(29)13-22(14-24(26)30)34-16-31-32-17-34/h2-8,11-14,16-17H,9-10,15H2,1H3,(H,33,36)/t28-/m1/s1.
What are the key properties of 2,6-dichloro-N-[(7S)-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide?
2,6-dichloro-N-[(7S)-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 516.43 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[(7S)-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 122193890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).