2-chloro-N-[(7S)-2-methyl-7-phenyl-10-(1H-1,2,4-triazol-5-yl)-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide

C30H25ClN8O — CID 122473096

IUPAC2-chloro-N-[(7S)-2-methyl-7-phenyl-10-(1H-1,2,4-triazol-5-yl)-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide
SMILESCc1ccc2c(c1)c(-c1ncn[nH]1)c1n2C[C@@](NC(=O)c2ccc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1
InChIInChI=1S/C30H25ClN8O/c1-19-7-10-25-23(13-19)27(28-32-16-33-37-28)26-11-12-30(15-39(25)26,20-5-3-2-4-6-20)36-29(40)22-9-8-21(14-24(22)31)38-17-34-35-18-38/h2-10,13-14,16-18H,11-12,15H2,1H3,(H,36,40)(H,32,33,37)/t30-/m1/s1
InChIKeyCTWAORJNMUDSSV-SSEXGKCCSA-N
MW549.04 g/mol
LogP5.24
Rot. Bonds5

About 2-chloro-N-[(7S)-2-methyl-7-phenyl-10-(1H-1,2,4-triazol-5-yl)-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide

2-chloro-N-[(7S)-2-methyl-7-phenyl-10-(1H-1,2,4-triazol-5-yl)-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide (PubChem CID 122473096) has the molecular formula C30H25ClN8O and a molecular weight of 549.04 g/mol. Its IUPAC name is 2-chloro-N-[(7S)-2-methyl-7-phenyl-10-(1H-1,2,4-triazol-5-yl)-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(7S)-2-methyl-7-phenyl-10-(1H-1,2,4-triazol-5-yl)-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide
PubChem CID122473096
Molecular FormulaC30H25ClN8O
Molecular Weight549.04 g/mol
Exact Mass548.18
IUPAC Name2-chloro-N-[(7S)-2-methyl-7-phenyl-10-(1H-1,2,4-triazol-5-yl)-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide
SMILESCc1ccc2c(c1)c(-c1ncn[nH]1)c1n2C[C@@](NC(=O)c2ccc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1
InChIInChI=1S/C30H25ClN8O/c1-19-7-10-25-23(13-19)27(28-32-16-33-37-28)26-11-12-30(15-39(25)26,20-5-3-2-4-6-20)36-29(40)22-9-8-21(14-24(22)31)38-17-34-35-18-38/h2-10,13-14,16-18H,11-12,15H2,1H3,(H,36,40)(H,32,33,37)/t30-/m1/s1
InChIKeyCTWAORJNMUDSSV-SSEXGKCCSA-N
XLogP5.24
TPSA106.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.04
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(7S)-2-methyl-7-phenyl-10-(1H-1,2,4-triazol-5-yl)-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of 2-chloro-N-[(7S)-2-methyl-7-phenyl-10-(1H-1,2,4-triazol-5-yl)-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide (CID 122473096) is 2-chloro-N-[(7S)-2-methyl-7-phenyl-10-(1H-1,2,4-triazol-5-yl)-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-chloro-N-[(7S)-2-methyl-7-phenyl-10-(1H-1,2,4-triazol-5-yl)-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for 2-chloro-N-[(7S)-2-methyl-7-phenyl-10-(1H-1,2,4-triazol-5-yl)-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide is Cc1ccc2c(c1)c(-c1ncn[nH]1)c1n2C[C@@](NC(=O)c2ccc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1.
What is the InChIKey of 2-chloro-N-[(7S)-2-methyl-7-phenyl-10-(1H-1,2,4-triazol-5-yl)-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is CTWAORJNMUDSSV-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H25ClN8O/c1-19-7-10-25-23(13-19)27(28-32-16-33-37-28)26-11-12-30(15-39(25)26,20-5-3-2-4-6-20)36-29(40)22-9-8-21(14-24(22)31)38-17-34-35-18-38/h2-10,13-14,16-18H,11-12,15H2,1H3,(H,36,40)(H,32,33,37)/t30-/m1/s1.
What are the key properties of 2-chloro-N-[(7S)-2-methyl-7-phenyl-10-(1H-1,2,4-triazol-5-yl)-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide?
2-chloro-N-[(7S)-2-methyl-7-phenyl-10-(1H-1,2,4-triazol-5-yl)-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 549.04 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(7S)-2-methyl-7-phenyl-10-(1H-1,2,4-triazol-5-yl)-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 122473096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).