N-[2-[2-[3-(1,2-dihydropyrido[3,2-b]indol-5-yl)-2-hydroxyphenyl]anilino]phenyl]-N'-phenylmethanimidamide

C36H29N5O — CID 145103622

IUPACN-[2-[2-[3-(1,2-dihydropyrido[3,2-b]indol-5-yl)-2-hydroxyphenyl]anilino]phenyl]-N'-phenylmethanimidamide
SMILESOc1c(-c2ccccc2Nc2ccccc2N/C=N/c2ccccc2)cccc1-n1c2c(c3ccccc31)NCC=C2
InChIInChI=1S/C36H29N5O/c42-36-27(16-10-21-34(36)41-32-20-9-5-15-28(32)35-33(41)22-11-23-37-35)26-14-4-6-17-29(26)40-31-19-8-7-18-30(31)39-24-38-25-12-2-1-3-13-25/h1-22,24,37,40,42H,23H2,(H,38,39)
InChIKeyMZQLSMVHAFTVAO-UHFFFAOYSA-N
MW547.66 g/mol
LogP8.96
Rot. Bonds7

About N-[2-[2-[3-(1,2-dihydropyrido[3,2-b]indol-5-yl)-2-hydroxyphenyl]anilino]phenyl]-N'-phenylmethanimidamide

N-[2-[2-[3-(1,2-dihydropyrido[3,2-b]indol-5-yl)-2-hydroxyphenyl]anilino]phenyl]-N'-phenylmethanimidamide (PubChem CID 145103622) has the molecular formula C36H29N5O and a molecular weight of 547.66 g/mol. Its IUPAC name is N-[2-[2-[3-(1,2-dihydropyrido[3,2-b]indol-5-yl)-2-hydroxyphenyl]anilino]phenyl]-N'-phenylmethanimidamide.

Molecular Properties

Compound NameN-[2-[2-[3-(1,2-dihydropyrido[3,2-b]indol-5-yl)-2-hydroxyphenyl]anilino]phenyl]-N'-phenylmethanimidamide
PubChem CID145103622
Molecular FormulaC36H29N5O
Molecular Weight547.66 g/mol
Exact Mass547.24
IUPAC NameN-[2-[2-[3-(1,2-dihydropyrido[3,2-b]indol-5-yl)-2-hydroxyphenyl]anilino]phenyl]-N'-phenylmethanimidamide
SMILESOc1c(-c2ccccc2Nc2ccccc2N/C=N/c2ccccc2)cccc1-n1c2c(c3ccccc31)NCC=C2
InChIInChI=1S/C36H29N5O/c42-36-27(16-10-21-34(36)41-32-20-9-5-15-28(32)35-33(41)22-11-23-37-35)26-14-4-6-17-29(26)40-31-19-8-7-18-30(31)39-24-38-25-12-2-1-3-13-25/h1-22,24,37,40,42H,23H2,(H,38,39)
InChIKeyMZQLSMVHAFTVAO-UHFFFAOYSA-N
XLogP8.96
TPSA73.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.66
LogP ≤ 58.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3-(1,2-dihydropyrido[3,2-b]indol-5-yl)-2-hydroxyphenyl]anilino]phenyl]-N'-phenylmethanimidamide?
The IUPAC name of N-[2-[2-[3-(1,2-dihydropyrido[3,2-b]indol-5-yl)-2-hydroxyphenyl]anilino]phenyl]-N'-phenylmethanimidamide (CID 145103622) is N-[2-[2-[3-(1,2-dihydropyrido[3,2-b]indol-5-yl)-2-hydroxyphenyl]anilino]phenyl]-N'-phenylmethanimidamide.
What is the SMILES notation for N-[2-[2-[3-(1,2-dihydropyrido[3,2-b]indol-5-yl)-2-hydroxyphenyl]anilino]phenyl]-N'-phenylmethanimidamide?
The canonical SMILES for N-[2-[2-[3-(1,2-dihydropyrido[3,2-b]indol-5-yl)-2-hydroxyphenyl]anilino]phenyl]-N'-phenylmethanimidamide is Oc1c(-c2ccccc2Nc2ccccc2N/C=N/c2ccccc2)cccc1-n1c2c(c3ccccc31)NCC=C2.
What is the InChIKey of N-[2-[2-[3-(1,2-dihydropyrido[3,2-b]indol-5-yl)-2-hydroxyphenyl]anilino]phenyl]-N'-phenylmethanimidamide?
The InChIKey is MZQLSMVHAFTVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N5O/c42-36-27(16-10-21-34(36)41-32-20-9-5-15-28(32)35-33(41)22-11-23-37-35)26-14-4-6-17-29(26)40-31-19-8-7-18-30(31)39-24-38-25-12-2-1-3-13-25/h1-22,24,37,40,42H,23H2,(H,38,39).
What are the key properties of N-[2-[2-[3-(1,2-dihydropyrido[3,2-b]indol-5-yl)-2-hydroxyphenyl]anilino]phenyl]-N'-phenylmethanimidamide?
N-[2-[2-[3-(1,2-dihydropyrido[3,2-b]indol-5-yl)-2-hydroxyphenyl]anilino]phenyl]-N'-phenylmethanimidamide has a molecular weight of 547.66 g/mol, XLogP of 8.96, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[3-(1,2-dihydropyrido[3,2-b]indol-5-yl)-2-hydroxyphenyl]anilino]phenyl]-N'-phenylmethanimidamide is sourced from PubChem (CID 145103622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).