N,N-dimethyl-4-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]aniline

C28H27N5 — CID 73354354

IUPACN,N-dimethyl-4-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]aniline
SMILESCN(C)c1ccc(C2N[C@H](c3ncc(-c4ccccc4)[nH]3)Cc3c2[nH]c2ccccc32)cc1
InChIInChI=1S/C28H27N5/c1-33(2)20-14-12-19(13-15-20)26-27-22(21-10-6-7-11-23(21)30-27)16-24(31-26)28-29-17-25(32-28)18-8-4-3-5-9-18/h3-15,17,24,26,30-31H,16H2,1-2H3,(H,29,32)/t24-,26?/m0/s1
InChIKeyCFPAEAOCFWPJMN-QSAPEBAKSA-N
MW433.56 g/mol
LogP5.60
Rot. Bonds4

About N,N-dimethyl-4-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]aniline

N,N-dimethyl-4-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]aniline (PubChem CID 73354354) has the molecular formula C28H27N5 and a molecular weight of 433.56 g/mol. Its IUPAC name is N,N-dimethyl-4-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]aniline
PubChem CID73354354
Molecular FormulaC28H27N5
Molecular Weight433.56 g/mol
Exact Mass433.23
IUPAC NameN,N-dimethyl-4-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]aniline
SMILESCN(C)c1ccc(C2N[C@H](c3ncc(-c4ccccc4)[nH]3)Cc3c2[nH]c2ccccc32)cc1
InChIInChI=1S/C28H27N5/c1-33(2)20-14-12-19(13-15-20)26-27-22(21-10-6-7-11-23(21)30-27)16-24(31-26)28-29-17-25(32-28)18-8-4-3-5-9-18/h3-15,17,24,26,30-31H,16H2,1-2H3,(H,29,32)/t24-,26?/m0/s1
InChIKeyCFPAEAOCFWPJMN-QSAPEBAKSA-N
XLogP5.60
TPSA59.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.56
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]aniline?
The IUPAC name of N,N-dimethyl-4-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]aniline (CID 73354354) is N,N-dimethyl-4-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]aniline?
The canonical SMILES for N,N-dimethyl-4-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]aniline is CN(C)c1ccc(C2N[C@H](c3ncc(-c4ccccc4)[nH]3)Cc3c2[nH]c2ccccc32)cc1.
What is the InChIKey of N,N-dimethyl-4-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]aniline?
The InChIKey is CFPAEAOCFWPJMN-QSAPEBAKSA-N. The full InChI is InChI=1S/C28H27N5/c1-33(2)20-14-12-19(13-15-20)26-27-22(21-10-6-7-11-23(21)30-27)16-24(31-26)28-29-17-25(32-28)18-8-4-3-5-9-18/h3-15,17,24,26,30-31H,16H2,1-2H3,(H,29,32)/t24-,26?/m0/s1.
What are the key properties of N,N-dimethyl-4-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]aniline?
N,N-dimethyl-4-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]aniline has a molecular weight of 433.56 g/mol, XLogP of 5.60, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]aniline is sourced from PubChem (CID 73354354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).