2-methylpropyl N-[2-[(1-methylpiperidin-4-yl)carbamoyl]-1-(naphthalen-1-ylmethyl)indole-6-carboximidoyl]carbamate

C32H37N5O3 — CID 174040770

IUPAC2-methylpropyl N-[2-[(1-methylpiperidin-4-yl)carbamoyl]-1-(naphthalen-1-ylmethyl)indole-6-carboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OCC(C)C)c1ccc2cc(C(=O)NC3CCN(C)CC3)n(Cc3cccc4ccccc34)c2c1
InChIInChI=1S/C32H37N5O3/c1-21(2)20-40-32(39)35-30(33)24-12-11-23-17-29(31(38)34-26-13-15-36(3)16-14-26)37(28(23)18-24)19-25-9-6-8-22-7-4-5-10-27(22)25/h4-12,17-18,21,26H,13-16,19-20H2,1-3H3,(H,34,38)(H2,33,35,39)
InChIKeyXTHKEIVFTOOIRN-UHFFFAOYSA-N
MW539.68 g/mol
LogP5.37
Rot. Bonds7

About 2-methylpropyl N-[2-[(1-methylpiperidin-4-yl)carbamoyl]-1-(naphthalen-1-ylmethyl)indole-6-carboximidoyl]carbamate

2-methylpropyl N-[2-[(1-methylpiperidin-4-yl)carbamoyl]-1-(naphthalen-1-ylmethyl)indole-6-carboximidoyl]carbamate (PubChem CID 174040770) has the molecular formula C32H37N5O3 and a molecular weight of 539.68 g/mol. Its IUPAC name is 2-methylpropyl N-[2-[(1-methylpiperidin-4-yl)carbamoyl]-1-(naphthalen-1-ylmethyl)indole-6-carboximidoyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[2-[(1-methylpiperidin-4-yl)carbamoyl]-1-(naphthalen-1-ylmethyl)indole-6-carboximidoyl]carbamate
PubChem CID174040770
Molecular FormulaC32H37N5O3
Molecular Weight539.68 g/mol
Exact Mass539.29
IUPAC Name2-methylpropyl N-[2-[(1-methylpiperidin-4-yl)carbamoyl]-1-(naphthalen-1-ylmethyl)indole-6-carboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OCC(C)C)c1ccc2cc(C(=O)NC3CCN(C)CC3)n(Cc3cccc4ccccc34)c2c1
InChIInChI=1S/C32H37N5O3/c1-21(2)20-40-32(39)35-30(33)24-12-11-23-17-29(31(38)34-26-13-15-36(3)16-14-26)37(28(23)18-24)19-25-9-6-8-22-7-4-5-10-27(22)25/h4-12,17-18,21,26H,13-16,19-20H2,1-3H3,(H,34,38)(H2,33,35,39)
InChIKeyXTHKEIVFTOOIRN-UHFFFAOYSA-N
XLogP5.37
TPSA99.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.68
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2-methylpropyl N-[2-[(1-methylpiperidin-4-yl)carbamoyl]-1-(naphthalen-1-ylmethyl)indole-6-carboximidoyl]carbamate?
The IUPAC name of 2-methylpropyl N-[2-[(1-methylpiperidin-4-yl)carbamoyl]-1-(naphthalen-1-ylmethyl)indole-6-carboximidoyl]carbamate (CID 174040770) is 2-methylpropyl N-[2-[(1-methylpiperidin-4-yl)carbamoyl]-1-(naphthalen-1-ylmethyl)indole-6-carboximidoyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[2-[(1-methylpiperidin-4-yl)carbamoyl]-1-(naphthalen-1-ylmethyl)indole-6-carboximidoyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[2-[(1-methylpiperidin-4-yl)carbamoyl]-1-(naphthalen-1-ylmethyl)indole-6-carboximidoyl]carbamate is [H]/N=C(\NC(=O)OCC(C)C)c1ccc2cc(C(=O)NC3CCN(C)CC3)n(Cc3cccc4ccccc34)c2c1.
What is the InChIKey of 2-methylpropyl N-[2-[(1-methylpiperidin-4-yl)carbamoyl]-1-(naphthalen-1-ylmethyl)indole-6-carboximidoyl]carbamate?
The InChIKey is XTHKEIVFTOOIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O3/c1-21(2)20-40-32(39)35-30(33)24-12-11-23-17-29(31(38)34-26-13-15-36(3)16-14-26)37(28(23)18-24)19-25-9-6-8-22-7-4-5-10-27(22)25/h4-12,17-18,21,26H,13-16,19-20H2,1-3H3,(H,34,38)(H2,33,35,39).
What are the key properties of 2-methylpropyl N-[2-[(1-methylpiperidin-4-yl)carbamoyl]-1-(naphthalen-1-ylmethyl)indole-6-carboximidoyl]carbamate?
2-methylpropyl N-[2-[(1-methylpiperidin-4-yl)carbamoyl]-1-(naphthalen-1-ylmethyl)indole-6-carboximidoyl]carbamate has a molecular weight of 539.68 g/mol, XLogP of 5.37, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[2-[(1-methylpiperidin-4-yl)carbamoyl]-1-(naphthalen-1-ylmethyl)indole-6-carboximidoyl]carbamate is sourced from PubChem (CID 174040770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).