2-(1,1,4,8b-tetramethyl-2-oxo-3-phenylmethoxy-3aH-pyrrolo[2,3-b]indol-5-yl)-2-methyl-N-phenylmethoxypropanamide

C32H37N3O4 — CID 122372384

IUPAC2-(1,1,4,8b-tetramethyl-2-oxo-3-phenylmethoxy-3aH-pyrrolo[2,3-b]indol-5-yl)-2-methyl-N-phenylmethoxypropanamide
SMILESCN1c2c(C(C)(C)C(=O)NOCc3ccccc3)cccc2C2(C)C1N(OCc1ccccc1)C(=O)C2(C)C
InChIInChI=1S/C32H37N3O4/c1-30(2,27(36)33-38-20-22-14-9-7-10-15-22)24-18-13-19-25-26(24)34(6)28-32(25,5)31(3,4)29(37)35(28)39-21-23-16-11-8-12-17-23/h7-19,28H,20-21H2,1-6H3,(H,33,36)
InChIKeyFLXPZQYADSBKCL-UHFFFAOYSA-N
MW527.67 g/mol
LogP5.25
Rot. Bonds8

About 2-(1,1,4,8b-tetramethyl-2-oxo-3-phenylmethoxy-3aH-pyrrolo[2,3-b]indol-5-yl)-2-methyl-N-phenylmethoxypropanamide

2-(1,1,4,8b-tetramethyl-2-oxo-3-phenylmethoxy-3aH-pyrrolo[2,3-b]indol-5-yl)-2-methyl-N-phenylmethoxypropanamide (PubChem CID 122372384) has the molecular formula C32H37N3O4 and a molecular weight of 527.67 g/mol. Its IUPAC name is 2-(1,1,4,8b-tetramethyl-2-oxo-3-phenylmethoxy-3aH-pyrrolo[2,3-b]indol-5-yl)-2-methyl-N-phenylmethoxypropanamide.

Molecular Properties

Compound Name2-(1,1,4,8b-tetramethyl-2-oxo-3-phenylmethoxy-3aH-pyrrolo[2,3-b]indol-5-yl)-2-methyl-N-phenylmethoxypropanamide
PubChem CID122372384
Molecular FormulaC32H37N3O4
Molecular Weight527.67 g/mol
Exact Mass527.28
IUPAC Name2-(1,1,4,8b-tetramethyl-2-oxo-3-phenylmethoxy-3aH-pyrrolo[2,3-b]indol-5-yl)-2-methyl-N-phenylmethoxypropanamide
SMILESCN1c2c(C(C)(C)C(=O)NOCc3ccccc3)cccc2C2(C)C1N(OCc1ccccc1)C(=O)C2(C)C
InChIInChI=1S/C32H37N3O4/c1-30(2,27(36)33-38-20-22-14-9-7-10-15-22)24-18-13-19-25-26(24)34(6)28-32(25,5)31(3,4)29(37)35(28)39-21-23-16-11-8-12-17-23/h7-19,28H,20-21H2,1-6H3,(H,33,36)
InChIKeyFLXPZQYADSBKCL-UHFFFAOYSA-N
XLogP5.25
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,4,8b-tetramethyl-2-oxo-3-phenylmethoxy-3aH-pyrrolo[2,3-b]indol-5-yl)-2-methyl-N-phenylmethoxypropanamide?
The IUPAC name of 2-(1,1,4,8b-tetramethyl-2-oxo-3-phenylmethoxy-3aH-pyrrolo[2,3-b]indol-5-yl)-2-methyl-N-phenylmethoxypropanamide (CID 122372384) is 2-(1,1,4,8b-tetramethyl-2-oxo-3-phenylmethoxy-3aH-pyrrolo[2,3-b]indol-5-yl)-2-methyl-N-phenylmethoxypropanamide.
What is the SMILES notation for 2-(1,1,4,8b-tetramethyl-2-oxo-3-phenylmethoxy-3aH-pyrrolo[2,3-b]indol-5-yl)-2-methyl-N-phenylmethoxypropanamide?
The canonical SMILES for 2-(1,1,4,8b-tetramethyl-2-oxo-3-phenylmethoxy-3aH-pyrrolo[2,3-b]indol-5-yl)-2-methyl-N-phenylmethoxypropanamide is CN1c2c(C(C)(C)C(=O)NOCc3ccccc3)cccc2C2(C)C1N(OCc1ccccc1)C(=O)C2(C)C.
What is the InChIKey of 2-(1,1,4,8b-tetramethyl-2-oxo-3-phenylmethoxy-3aH-pyrrolo[2,3-b]indol-5-yl)-2-methyl-N-phenylmethoxypropanamide?
The InChIKey is FLXPZQYADSBKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O4/c1-30(2,27(36)33-38-20-22-14-9-7-10-15-22)24-18-13-19-25-26(24)34(6)28-32(25,5)31(3,4)29(37)35(28)39-21-23-16-11-8-12-17-23/h7-19,28H,20-21H2,1-6H3,(H,33,36).
What are the key properties of 2-(1,1,4,8b-tetramethyl-2-oxo-3-phenylmethoxy-3aH-pyrrolo[2,3-b]indol-5-yl)-2-methyl-N-phenylmethoxypropanamide?
2-(1,1,4,8b-tetramethyl-2-oxo-3-phenylmethoxy-3aH-pyrrolo[2,3-b]indol-5-yl)-2-methyl-N-phenylmethoxypropanamide has a molecular weight of 527.67 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,4,8b-tetramethyl-2-oxo-3-phenylmethoxy-3aH-pyrrolo[2,3-b]indol-5-yl)-2-methyl-N-phenylmethoxypropanamide is sourced from PubChem (CID 122372384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).