4-[6-amino-5-methanimidoyl-3-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)indol-1-yl]benzamide

C27H27N5O2 — CID 155383920

IUPAC4-[6-amino-5-methanimidoyl-3-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)indol-1-yl]benzamide
SMILES[H]/N=C/c1cc2c(-c3ccnc(C)c3)c(C3CCOCC3)n(-c3ccc(C(N)=O)cc3)c2cc1N
InChIInChI=1S/C27H27N5O2/c1-16-12-19(6-9-31-16)25-22-13-20(15-28)23(29)14-24(22)32(26(25)17-7-10-34-11-8-17)21-4-2-18(3-5-21)27(30)33/h2-6,9,12-15,17,28H,7-8,10-11,29H2,1H3,(H2,30,33)/b28-15+
InChIKeyBOHJRKPVNJFOSA-RWPZCVJISA-N
MW453.55 g/mol
LogP4.57
Rot. Bonds5

About 4-[6-amino-5-methanimidoyl-3-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)indol-1-yl]benzamide

4-[6-amino-5-methanimidoyl-3-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)indol-1-yl]benzamide (PubChem CID 155383920) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 4-[6-amino-5-methanimidoyl-3-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)indol-1-yl]benzamide.

Molecular Properties

Compound Name4-[6-amino-5-methanimidoyl-3-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)indol-1-yl]benzamide
PubChem CID155383920
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC Name4-[6-amino-5-methanimidoyl-3-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)indol-1-yl]benzamide
SMILES[H]/N=C/c1cc2c(-c3ccnc(C)c3)c(C3CCOCC3)n(-c3ccc(C(N)=O)cc3)c2cc1N
InChIInChI=1S/C27H27N5O2/c1-16-12-19(6-9-31-16)25-22-13-20(15-28)23(29)14-24(22)32(26(25)17-7-10-34-11-8-17)21-4-2-18(3-5-21)27(30)33/h2-6,9,12-15,17,28H,7-8,10-11,29H2,1H3,(H2,30,33)/b28-15+
InChIKeyBOHJRKPVNJFOSA-RWPZCVJISA-N
XLogP4.57
TPSA120.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-5-methanimidoyl-3-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)indol-1-yl]benzamide?
The IUPAC name of 4-[6-amino-5-methanimidoyl-3-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)indol-1-yl]benzamide (CID 155383920) is 4-[6-amino-5-methanimidoyl-3-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)indol-1-yl]benzamide.
What is the SMILES notation for 4-[6-amino-5-methanimidoyl-3-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)indol-1-yl]benzamide?
The canonical SMILES for 4-[6-amino-5-methanimidoyl-3-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)indol-1-yl]benzamide is [H]/N=C/c1cc2c(-c3ccnc(C)c3)c(C3CCOCC3)n(-c3ccc(C(N)=O)cc3)c2cc1N.
What is the InChIKey of 4-[6-amino-5-methanimidoyl-3-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)indol-1-yl]benzamide?
The InChIKey is BOHJRKPVNJFOSA-RWPZCVJISA-N. The full InChI is InChI=1S/C27H27N5O2/c1-16-12-19(6-9-31-16)25-22-13-20(15-28)23(29)14-24(22)32(26(25)17-7-10-34-11-8-17)21-4-2-18(3-5-21)27(30)33/h2-6,9,12-15,17,28H,7-8,10-11,29H2,1H3,(H2,30,33)/b28-15+.
What are the key properties of 4-[6-amino-5-methanimidoyl-3-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)indol-1-yl]benzamide?
4-[6-amino-5-methanimidoyl-3-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)indol-1-yl]benzamide has a molecular weight of 453.55 g/mol, XLogP of 4.57, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-5-methanimidoyl-3-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)indol-1-yl]benzamide is sourced from PubChem (CID 155383920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).