(E)-3-[(7S)-7-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]prop-2-enoic acid

C31H25Cl2N5O3 — CID 122193898

IUPAC(E)-3-[(7S)-7-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]prop-2-enoic acid
SMILESCc1ccc2c(c1)c(/C=C/C(=O)O)c1n2C[C@@](NC(=O)c2c(Cl)cc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1
InChIInChI=1S/C31H25Cl2N5O3/c1-19-7-9-26-23(13-19)22(8-10-28(39)40)27-11-12-31(16-38(26)27,20-5-3-2-4-6-20)36-30(41)29-24(32)14-21(15-25(29)33)37-17-34-35-18-37/h2-10,13-15,17-18H,11-12,16H2,1H3,(H,36,41)(H,39,40)/b10-8+/t31-/m1/s1
InChIKeyCGWZXUWWYNMSOY-JIYSSPMYSA-N
MW586.48 g/mol
LogP6.21
Rot. Bonds6

About (E)-3-[(7S)-7-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]prop-2-enoic acid

(E)-3-[(7S)-7-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]prop-2-enoic acid (PubChem CID 122193898) has the molecular formula C31H25Cl2N5O3 and a molecular weight of 586.48 g/mol. Its IUPAC name is (E)-3-[(7S)-7-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(7S)-7-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]prop-2-enoic acid
PubChem CID122193898
Molecular FormulaC31H25Cl2N5O3
Molecular Weight586.48 g/mol
Exact Mass585.13
IUPAC Name(E)-3-[(7S)-7-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]prop-2-enoic acid
SMILESCc1ccc2c(c1)c(/C=C/C(=O)O)c1n2C[C@@](NC(=O)c2c(Cl)cc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1
InChIInChI=1S/C31H25Cl2N5O3/c1-19-7-9-26-23(13-19)22(8-10-28(39)40)27-11-12-31(16-38(26)27,20-5-3-2-4-6-20)36-30(41)29-24(32)14-21(15-25(29)33)37-17-34-35-18-37/h2-10,13-15,17-18H,11-12,16H2,1H3,(H,36,41)(H,39,40)/b10-8+/t31-/m1/s1
InChIKeyCGWZXUWWYNMSOY-JIYSSPMYSA-N
XLogP6.21
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.48
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[(7S)-7-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(7S)-7-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[(7S)-7-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]prop-2-enoic acid (CID 122193898) is (E)-3-[(7S)-7-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(7S)-7-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(7S)-7-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]prop-2-enoic acid is Cc1ccc2c(c1)c(/C=C/C(=O)O)c1n2C[C@@](NC(=O)c2c(Cl)cc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1.
What is the InChIKey of (E)-3-[(7S)-7-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]prop-2-enoic acid?
The InChIKey is CGWZXUWWYNMSOY-JIYSSPMYSA-N. The full InChI is InChI=1S/C31H25Cl2N5O3/c1-19-7-9-26-23(13-19)22(8-10-28(39)40)27-11-12-31(16-38(26)27,20-5-3-2-4-6-20)36-30(41)29-24(32)14-21(15-25(29)33)37-17-34-35-18-37/h2-10,13-15,17-18H,11-12,16H2,1H3,(H,36,41)(H,39,40)/b10-8+/t31-/m1/s1.
What are the key properties of (E)-3-[(7S)-7-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]prop-2-enoic acid?
(E)-3-[(7S)-7-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]prop-2-enoic acid has a molecular weight of 586.48 g/mol, XLogP of 6.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(7S)-7-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]prop-2-enoic acid is sourced from PubChem (CID 122193898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).