2,6-dichloro-N-[(7S)-2,10-dimethyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide

C29H25Cl2N5O — CID 122193891

IUPAC2,6-dichloro-N-[(7S)-2,10-dimethyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide
SMILESCc1ccc2c(c1)c(C)c1n2C[C@@](NC(=O)c2c(Cl)cc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1
InChIInChI=1S/C29H25Cl2N5O/c1-18-8-9-26-22(12-18)19(2)25-10-11-29(15-36(25)26,20-6-4-3-5-7-20)34-28(37)27-23(30)13-21(14-24(27)31)35-16-32-33-17-35/h3-9,12-14,16-17H,10-11,15H2,1-2H3,(H,34,37)/t29-/m1/s1
InChIKeyBTZKPDWDHQLORI-GDLZYMKVSA-N
MW530.46 g/mol
LogP6.42
Rot. Bonds4

About 2,6-dichloro-N-[(7S)-2,10-dimethyl-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)-2,10-dimethyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide (PubChem CID 122193891) has the molecular formula C29H25Cl2N5O and a molecular weight of 530.46 g/mol. Its IUPAC name is 2,6-dichloro-N-[(7S)-2,10-dimethyl-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)-2,10-dimethyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide
PubChem CID122193891
Molecular FormulaC29H25Cl2N5O
Molecular Weight530.46 g/mol
Exact Mass529.14
IUPAC Name2,6-dichloro-N-[(7S)-2,10-dimethyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide
SMILESCc1ccc2c(c1)c(C)c1n2C[C@@](NC(=O)c2c(Cl)cc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1
InChIInChI=1S/C29H25Cl2N5O/c1-18-8-9-26-22(12-18)19(2)25-10-11-29(15-36(25)26,20-6-4-3-5-7-20)34-28(37)27-23(30)13-21(14-24(27)31)35-16-32-33-17-35/h3-9,12-14,16-17H,10-11,15H2,1-2H3,(H,34,37)/t29-/m1/s1
InChIKeyBTZKPDWDHQLORI-GDLZYMKVSA-N
XLogP6.42
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.46
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2,6-dichloro-N-[(7S)-2,10-dimethyl-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)-2,10-dimethyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide (CID 122193891) is 2,6-dichloro-N-[(7S)-2,10-dimethyl-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)-2,10-dimethyl-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)-2,10-dimethyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide is Cc1ccc2c(c1)c(C)c1n2C[C@@](NC(=O)c2c(Cl)cc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1.
What is the InChIKey of 2,6-dichloro-N-[(7S)-2,10-dimethyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is BTZKPDWDHQLORI-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H25Cl2N5O/c1-18-8-9-26-22(12-18)19(2)25-10-11-29(15-36(25)26,20-6-4-3-5-7-20)34-28(37)27-23(30)13-21(14-24(27)31)35-16-32-33-17-35/h3-9,12-14,16-17H,10-11,15H2,1-2H3,(H,34,37)/t29-/m1/s1.
What are the key properties of 2,6-dichloro-N-[(7S)-2,10-dimethyl-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)-2,10-dimethyl-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 530.46 g/mol, XLogP of 6.42, 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)-2,10-dimethyl-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 122193891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).