4-methoxy-N-[2-methyl-3-[(2-methylanilino)-pyridin-2-ylmethyl]-1H-indol-5-yl]benzamide

C30H28N4O2 — CID 50750893

IUPAC4-methoxy-N-[2-methyl-3-[(2-methylanilino)-pyridin-2-ylmethyl]-1H-indol-5-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc3[nH]c(C)c(C(Nc4ccccc4C)c4ccccn4)c3c2)cc1
InChIInChI=1S/C30H28N4O2/c1-19-8-4-5-9-25(19)34-29(27-10-6-7-17-31-27)28-20(2)32-26-16-13-22(18-24(26)28)33-30(35)21-11-14-23(36-3)15-12-21/h4-18,29,32,34H,1-3H3,(H,33,35)
InChIKeyFMNNHGBVOPCPMB-UHFFFAOYSA-N
MW476.58 g/mol
LogP6.64
Rot. Bonds7

About 4-methoxy-N-[2-methyl-3-[(2-methylanilino)-pyridin-2-ylmethyl]-1H-indol-5-yl]benzamide

4-methoxy-N-[2-methyl-3-[(2-methylanilino)-pyridin-2-ylmethyl]-1H-indol-5-yl]benzamide (PubChem CID 50750893) has the molecular formula C30H28N4O2 and a molecular weight of 476.58 g/mol. Its IUPAC name is 4-methoxy-N-[2-methyl-3-[(2-methylanilino)-pyridin-2-ylmethyl]-1H-indol-5-yl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[2-methyl-3-[(2-methylanilino)-pyridin-2-ylmethyl]-1H-indol-5-yl]benzamide
PubChem CID50750893
Molecular FormulaC30H28N4O2
Molecular Weight476.58 g/mol
Exact Mass476.22
IUPAC Name4-methoxy-N-[2-methyl-3-[(2-methylanilino)-pyridin-2-ylmethyl]-1H-indol-5-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc3[nH]c(C)c(C(Nc4ccccc4C)c4ccccn4)c3c2)cc1
InChIInChI=1S/C30H28N4O2/c1-19-8-4-5-9-25(19)34-29(27-10-6-7-17-31-27)28-20(2)32-26-16-13-22(18-24(26)28)33-30(35)21-11-14-23(36-3)15-12-21/h4-18,29,32,34H,1-3H3,(H,33,35)
InChIKeyFMNNHGBVOPCPMB-UHFFFAOYSA-N
XLogP6.64
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-methyl-3-[(2-methylanilino)-pyridin-2-ylmethyl]-1H-indol-5-yl]benzamide?
The IUPAC name of 4-methoxy-N-[2-methyl-3-[(2-methylanilino)-pyridin-2-ylmethyl]-1H-indol-5-yl]benzamide (CID 50750893) is 4-methoxy-N-[2-methyl-3-[(2-methylanilino)-pyridin-2-ylmethyl]-1H-indol-5-yl]benzamide.
What is the SMILES notation for 4-methoxy-N-[2-methyl-3-[(2-methylanilino)-pyridin-2-ylmethyl]-1H-indol-5-yl]benzamide?
The canonical SMILES for 4-methoxy-N-[2-methyl-3-[(2-methylanilino)-pyridin-2-ylmethyl]-1H-indol-5-yl]benzamide is COc1ccc(C(=O)Nc2ccc3[nH]c(C)c(C(Nc4ccccc4C)c4ccccn4)c3c2)cc1.
What is the InChIKey of 4-methoxy-N-[2-methyl-3-[(2-methylanilino)-pyridin-2-ylmethyl]-1H-indol-5-yl]benzamide?
The InChIKey is FMNNHGBVOPCPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O2/c1-19-8-4-5-9-25(19)34-29(27-10-6-7-17-31-27)28-20(2)32-26-16-13-22(18-24(26)28)33-30(35)21-11-14-23(36-3)15-12-21/h4-18,29,32,34H,1-3H3,(H,33,35).
What are the key properties of 4-methoxy-N-[2-methyl-3-[(2-methylanilino)-pyridin-2-ylmethyl]-1H-indol-5-yl]benzamide?
4-methoxy-N-[2-methyl-3-[(2-methylanilino)-pyridin-2-ylmethyl]-1H-indol-5-yl]benzamide has a molecular weight of 476.58 g/mol, XLogP of 6.64, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2-methyl-3-[(2-methylanilino)-pyridin-2-ylmethyl]-1H-indol-5-yl]benzamide is sourced from PubChem (CID 50750893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).